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Author |
Shafiei, M.; Fazileh, F.; Peeters, F.M.; Milošević, M.V. |
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Title |
Axion insulator states in a topological insulator proximitized to magnetic insulators : a tight-binding characterization |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Physical review materials |
Abbreviated Journal |
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Volume |
6 |
Issue |
7 |
Pages |
074205-74208 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The recent discovery of axion states in materials such as antiferromagnetic topological insulators has boosted investigations of the magnetoelectric response in topological insulators and their promise towards realizing dissipationless topological electronics. In this paper, we develop a tight-binding methodology to explore the emergence of axion states in Bi2Se3 in proximity to magnetic insulators on the top and bottom surfaces. The topological protection of the surface states is lifted by a time-reversal-breaking perturbation due to the proximity of a magnetic insulator, and a gap is opened on the surfaces, giving rise to half-quantized Hall conductance and a zero Hall plateau-evidencing an axion insulator state. We developed a real-space tight-binding Hamiltonian for Bi2Se3 using first-principles data. Transport properties of the system were obtained within the Landauer-Buttiker formalism, and we discuss the creation of axion states through Hall conductance and a zero Hall plateau at the surfaces, as a function of proximitized magnetization and corresponding potentials at the surfaces, as well as the thickness of the topological insulator. |
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Wos |
000832387000006 |
Publication Date |
2022-07-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2475-9953 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.4 |
Times cited |
4 |
Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 3.4 |
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Call Number |
UA @ admin @ c:irua:189498 |
Serial |
7130 |
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Permanent link to this record |
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Author |
Dobrota, A.S.; Vlahovic, J.; V. Skorodumova, N.; Pasti, I.A. |
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Title |
First-principles analysis of aluminium interaction with nitrogen-doped graphene nanoribbons – from adatom bonding to various |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Materials Today Communications |
Abbreviated Journal |
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Volume |
31 |
Issue |
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Pages |
103388-10 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Enhancing aluminium interaction with graphene-based materials is of crucial importance for the development of Al-storage materials and novel functional materials via atomically precise doping. Here, DFT calculations are employed to investigate Al interactions with non-doped and N-doped graphene nanoribbons (GNRs) and address the impact of the edge sites and N-containing defects on the material's reactivity towards Al. The presence of edges does not influence the energetics of Al adsorption significantly (compared to pristine graphene sheet). On the other hand, N-doping of graphene nanoribbons is found to affect the adsorption energy of Al to an extent that strongly depends on the type of N-containing defect. The introduction of edge-NO group and doping with in -plane pyridinic N result in Al adsorption nearly twice as strong as on pristine graphene. Moreover, double n-type doping via N and Al significantly alters the electronic structure of Al,N-containing GNRs. Our results suggest that selectively doped GNRs with pyridinic N can have enhanced Al-storage capacity and could be potentially used for selective Al electrosorption and removal. On the other hand, Al,N-containing GNRs with pyridinic N could also be used in resistive sensors for mechanical deformation. Namely, strain along the longitudinal axis of these dual doped GNRs does not affect the binding of Al but tunes the bandgap and causes more than 700-fold change in the conductivity. Thus, careful defect engineering and selective doping of GNRs with N (and Al) could lead to novel multifunctional materials with exceptional properties. [GRAPHICS] |
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Wos |
000820987400002 |
Publication Date |
2022-03-15 |
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Abbreviated Series Title |
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Edition |
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ISSN |
2352-4928 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
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Times cited |
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Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:189563 |
Serial |
7163 |
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Permanent link to this record |
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Author |
Pandey, T.; Du, M.-H.; Parker, D.S.; Lindsay, L. |
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Title |
Origin of ultralow phonon transport and strong anharmonicity in lead-free halide perovskites |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Materials Today Physics |
Abbreviated Journal |
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Volume |
28 |
Issue |
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Pages |
100881-10 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
All-inorganic lead-free halide double perovskites offer a promising avenue toward non-toxic, stable optoelec-tronic materials, properties that are missing in their prominent lead-containing counterparts. Their large ther-mopowers and high carrier mobilities also make them promising for thermoelectric applications. Here, we present a first-principles study of the lattice vibrations and thermal transport behaviors of Cs2SnI6 and gamma-CsSnI3, two prototypical compounds in this materials class. We show that conventional static zero temperature density functional theory (DFT) calculations severely underestimate the lattice thermal conductivities (kappa l) of these compounds, indicating the importance of dynamical effects. By calculating anharmonic renormalized phonon dispersions, we show that some optic phonons significantly harden with increasing temperature (T), which reduces the scattering of heat carrying phonons and enhances calculated kappa l values when compared with standard zero temperature DFT. Furthermore, we demonstrate that coherence contributions to kappa l, arising from wave like phonon tunneling, are important in both compounds. Overall, calculated kappa l with temperature-dependent inter-atomic force constants, built from particle and coherence contributions, are in good agreement with available measured data, for both magnitude and temperature dependence. Large anharmonicity combined with low phonon group velocities yield ultralow kappa l values, with room temperature values of 0.26 W/m-K and 0.72 W/m-K predicted for Cs2SnI6 and gamma-CsSnI3, respectively. We further show that the lattice dynamics of these compounds are highly anharmonic, largely mediated by rotation of the SnI6 octahedra and localized modes originating from Cs rattling motion. These thermal characteristics combined with their previously computed excellent electronic properties make these perovskites promising candidates for optoelectronic and room temperature thermoelectric applications. |
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Wos |
000876484300002 |
Publication Date |
2022-10-10 |
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Series Editor |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2542-5293 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
11.5 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 11.5 |
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Call Number |
UA @ admin @ c:irua:192139 |
Serial |
7329 |
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Permanent link to this record |
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Author |
Soenen, M.; Bacaksiz, C.; Menezes, R.M.; Milošević, M.V. |
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Title |
Stacking-dependent topological magnons in bilayer CrI₃ |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
Physical review materials |
Abbreviated Journal |
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Volume |
7 |
Issue |
2 |
Pages |
024421-10 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Motivated by the potential of atomically thin magnets towards achieving tunable high-frequency magnonics, we detail the spin-wave dispersion of bilayer CrI3. We demonstrate that the magnonic behavior of the bilayer strongly depends on its stacking configuration and the interlayer magnetic ordering, where a topological band gap opens in the dispersion caused by the Dzyaloshinskii-Moriya and Kitaev interactions, classifying bilayer CrI3 as a topological magnon insulator. We further reveal that both the size and the topology of the band gap in a CrI3 bilayer with an antiferromagnetic interlayer ordering are tunable by an external magnetic field. |
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Wos |
000943169600001 |
Publication Date |
2023-02-28 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2475-9953 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.4 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 3.4; 2023 IF: NA |
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Call Number |
UA @ admin @ c:irua:195179 |
Serial |
7338 |
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Permanent link to this record |
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Author |
Seyedmohammadzadeh, M.; Sevik, C.; Guelseren, O. |
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Title |
Two-dimensional heterostructures formed by graphenelike ZnO and MgO monolayers for optoelectronic applications |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Physical review materials |
Abbreviated Journal |
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Volume |
6 |
Issue |
10 |
Pages |
104004-104013 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Two-dimensional heterostructures are an emerging class of materials for novel applications because of extensive engineering potential by tailoring intriguing properties of different layers as well as the ones arising from their interface. A systematic investigation of mechanical, electronic, and optical properties of possible heterostructures formed by bilayer structures graphenelike ZnO and MgO monolayers is presented. Different functionality of each layer makes these heterostructures very appealing for device applications. ZnO layer is convenient for electron transport in these structures, while MgO layer improves electron collection. At the outset, all of the four possible stacking configurations across the heterostructure are mechanically stable. In addition, stability analysis using phonon dispersion reveals that the AB stacking formed by placing the Mg atom on top of the O atom of the ZnO layer is also dynamically stable at zero temperature. Henceforth, we have investigated the optical properties of these stable heterostructures by applying many-body perturbation theory within the framework of GW approximation and solving the Bethe-Salpeter equation. It is demonstrated that strong excitonic effects reduce the optical band gap to the visible light spectrum range. These results show that this new two-dimensional form of ZnO/MgO heterostructures open an avenue for novel optoelectronic device applications. |
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Place of Publication |
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Language |
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Wos |
000877514900005 |
Publication Date |
2022-10-24 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2475-9953 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.4 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 3.4 |
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Call Number |
UA @ admin @ c:irua:192167 |
Serial |
7346 |
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Permanent link to this record |
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Author |
Yorulmaz, B.; Ozden, A.; Sar, H.; Ay, F.; Sevik, C.; Perkgoz, N.K. |
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Title |
CVD growth of monolayer WS2 through controlled seed formation and vapor density |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Materials science in semiconductor processing |
Abbreviated Journal |
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Volume |
93 |
Issue |
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Pages |
158-163 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Large area, single layer WS2 has a high potential for use in optoelectrical devices with its high photo-luminescence intensity and low response time. In this work, we demonstrate a systematic study of controlled tungsten disulfide (WS2) monolayer growth using chemical vapor deposition (CVD) technique. With a detailed investigation of process parameters such as H-2 gas inclusion into the main carrier gas, growth temperature and duration, we have gained insight into two-dimensional (2D) WS2 synthesis through controlling the seed formations and the radical vapor density associated with WO3. We confirm that H-2 gas, when included to the carrier gas, is directly involved in WO3 reduction due to its reductive reagent nature, which provides a more effective sulfurization and monolayer formation process. Additionally, by changing the CVD growth configuration, hence, increasing the tungsten related vapor density and confining the reactant radicals, we succeed in realizing larger WS(2 )monolayers, which is still a technological challenge in order to utilize these structures for practical applications. Further optimization of the growth procedure is demonstrated by tuning the growth duration to prevent the excess seed formations and additional layers which will possibly limit the device performance of the monolayer flakes or films when applied. |
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Place of Publication |
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Wos |
000457727300018 |
Publication Date |
2019-01-09 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1369-8001 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:193782 |
Serial |
7748 |
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Permanent link to this record |
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Author |
Polanco, C.A.; Pandey, T.; Berlijn, T.; Lindsay, L. |
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Title |
Defect-limited thermal conductivity in MoS₂ |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Physical review materials |
Abbreviated Journal |
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Volume |
4 |
Issue |
1 |
Pages |
014004-14009 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The wide measured range of thermal conductivities (k) for monolayer MoS2 and the corresponding incongruent calculated values in the literature all suggest that extrinsic defect thermal resistance is significant and varied in synthesized samples of this material. Here we present defect-mediated thermal transport calculations of MoS2 using interatomic forces derived from density functional theory combined with Green's function methods to describe phonon-point-defect interactions and a Peierls-Boltzmann formalism for transport. Conductivity calculations for bulk and monolayer MoS2 using different density functional formalisms are compared. Nonperturbative first-principles methods are used to describe defect-mediated spectral functions, scattering rates, and phonon k, particularly from sulfur vacancies (VS), and in the context of the plethora of measured and calculated literature values. We find that k of monolayer MoS2 is sensitive to phonon-VS scattering in the range of experimentally observed densities, and that first-principles k calculations using these densities can explain the range of measured values found in the literature. Furthermore, measured k values for bulk MoS2 are more consistent because VS defects are not as prevalent. |
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Language |
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Wos |
000619240000001 |
Publication Date |
2020-01-16 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2475-9953 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.4 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 3.4; 2020 IF: NA |
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Call Number |
UA @ admin @ c:irua:190510 |
Serial |
7757 |
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Permanent link to this record |
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Author |
Khazaei, M.; Wang, V.; Sevik, C.; Ranjbar, A.; Arai, M.; Yunoki, S. |
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Title |
Electronic structures of iMAX phases and their two-dimensional derivatives: A family of piezoelectric materials |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Physical review materials |
Abbreviated Journal |
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Volume |
2 |
Issue |
7 |
Pages |
074002 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Recently, a group of MAX phases, (Mo2/3Y1/3)(2)AlC, (Mo2/3Sc1/3)(2)AlC, (W2/3Sc1/3)(2)AlC,(W2/3Y1/3)(2)AlC, and (V-2/3 Zr-1/3)(2)AlC, with in-plane ordered double transition metals, named iMAX phases, have been synthesized. Experimentally, some of these MAX phases can be chemically exfoliated into two-dimensional (2D) single- or multilayered transition metal carbides, so-called MXenes. Accordingly, the 2D nanostructures derived from iMAX phases are named iMXenes. Here we investigate the structural stabilities and electronic structures of the experimentally discovered iMAX phases and their possible iMXene derivatives. We show that the iMAX phases and their pristine, F, or OH-terminated iMXenes are metallic. However, upon 0 termination, (Mo2/3Y1/3)(2)C, (Mo2/3Sc1/3)(2)C, (W2/3Y1/3)(2)C, and (W2/3Sc1/3)(2)C iMXenes turn into semiconductors. Owing to the absence of centrosymmetry, the semiconducting iMXenes may find applications in piezoelectricity. Our calculations reveal that the semiconducting iMXenes possess giant piezoelectric coefficients as large as 45 x 10(-)(10) C/m. |
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Place of Publication |
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Wos |
000438354500001 |
Publication Date |
2018-07-12 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2475-9953 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:193791 |
Serial |
7876 |
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Permanent link to this record |
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Author |
Kandemir, A.; Ozden, A.; Cagin, T.; Sevik, C. |
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Title |
Thermal conductivity engineering of bulk and one-dimensional Si-Ge nanoarchitectures |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Science and technology of advanced materials |
Abbreviated Journal |
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Volume |
18 |
Issue |
1 |
Pages |
187-196 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Various theoretical and experimental methods are utilized to investigate the thermal conductivity of nanostructured materials; this is a critical parameter to increase performance of thermoelectric devices. Among these methods, equilibrium molecular dynamics (EMD) is an accurate technique to predict lattice thermal conductivity. In this study, by means of systematic EMD simulations, thermal conductivity of bulk Si-Ge structures (pristine, alloy and superlattice) and their nanostructured one dimensional forms with square and circular cross-section geometries (asymmetric and symmetric) are calculated for different crystallographic directions. A comprehensive temperature analysis is evaluated for selected structures as well. The results show that one-dimensional structures are superior candidates in terms of their low lattice thermal conductivity and thermal conductivity tunability by nanostructuring, such as by diameter modulation, interface roughness, periodicity and number of interfaces. We find that thermal conductivity decreases with smaller diameters or cross section areas. Furthermore, interface roughness decreases thermal conductivity with a profound impact. Moreover, we predicted that there is a specific periodicity that gives minimum thermal conductivity in symmetric superlattice structures. The decreasing thermal conductivity is due to the reducing phonon movement in the system due to the effect of the number of interfaces that determine regimes of ballistic and wave transport phenomena. In some nanostructures, such as nanowire superlattices, thermal conductivity of the Si/Ge system can be reduced to nearly twice that of an amorphous silicon thermal conductivity. Additionally, it is found that one crystal orientation, <100>, is better than the <111> crystal orientation in one-dimensional and bulk SiGe systems. Our results clearly point out the importance of lattice thermal conductivity engineering in bulk and nanostructures to produce high-performance thermoelectric materials. |
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Place of Publication |
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Wos |
000405949800001 |
Publication Date |
2017-03-13 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1468-6996; 1878-5514 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:193772 |
Serial |
8662 |
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Permanent link to this record |
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Author |
Mobaraki, A.; Kandemir, A.; Yapicioglu, H.; Gulseren, O.; Sevik, C. |
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Title |
Validation of inter-atomic potential for WS2 and WSe2 crystals through assessment of thermal transport properties |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Computational materials science |
Abbreviated Journal |
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Volume |
144 |
Issue |
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Pages |
92-98 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
In recent years, transition metal dichalcogenides (TMDs) displaying astonishing properties are emerged as a new class of two-dimensional layered materials. The understanding and characterization of thermal transport in these materials are crucial for efficient engineering of 2D TMD materials for applications such as thermoelectric devices or overcoming general overheating issues. In this work, we obtain accurate Stillinger-Weber type empirical potential parameter sets for single-layer WS2 and WSe2 crystals by utilizing particle swarm optimization, a stochastic search algorithm. For both systems, our results are quite consistent with first-principles calculations in terms of bond distances, lattice parameters, elastic constants and vibrational properties. Using the generated potentials, we investigate the effect of temperature on phonon energies and phonon linewidth by employing spectral energy density analysis. We compare the calculated frequency shift with respect to temperature with corresponding experimental data, clearly demonstrating the accuracy of the generated inter-atomic potentials in this study. Also, we evaluate the lattice thermal conductivities of these materials by means of classical molecular dynamics simulations. The predicted thermal properties are in very good agreement with the ones calculated from first-principles. (C) 2017 Elsevier B.V. All rights reserved. |
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Wos |
000424902300013 |
Publication Date |
2017-12-16 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0927-0256 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:193774 |
Serial |
8729 |
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Permanent link to this record |
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Author |
Pandey, T.; Peeters, F.M.; Milošević, M.V. |
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Title |
High thermoelectric figure of merit in p-type Mg₃Si₂Te₆: role of multi-valley bands and high anharmonicity |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
Journal of materials chemistry C : materials for optical and electronic devices |
Abbreviated Journal |
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Volume |
11 |
Issue |
33 |
Pages |
11185-11194 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Silicon-based materials are attractive for thermoelectric applications due to their thermal stability, chemical inertness, and natural abundance of silicon. Here, using a combination of first-principles and Boltzmann transport calculations we report the thermoelectric properties of the recently synthesized compound Mg3Si2Te6. Our analysis reveals that Mg3Si2Te6 is a direct bandgap semiconductor with a bandgap of 1.6 eV. The combination of heavy and light valence bands, along with a high valley degeneracy, results in a large power factor under p-type doping. We also find that Mg is weakly bonded both within and between the layers, leading to low phonon group velocities. The vibrations of the Mg atoms are localized and make a significant contribution to phonon-phonon scattering. This high anharmonicity, coupled with low phonon group velocity, results in a low lattice thermal conductivity of & kappa;(l) = 0.5 W m(-1) K-1 at room temperature, along the cross-plane direction. Combining excellent electronic transport properties and low & kappa;(l), p-type Mg3Si2Te6 achieves figure-of-merit (zT) values greater than 1 at temperatures above 600 K. Specifically, a zT of 2.0 is found at 900 K along the cross-plane direction. Our findings highlight the importance of structural complexity and chemical bonding in electronic and phonon transport, providing guiding insights for further design of Si-based thermoelectrics. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
001041124900001 |
Publication Date |
2023-07-26 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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ISSN |
2050-7526; 2050-7534 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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Impact Factor |
6.4 |
Times cited |
1 |
Open Access |
Not_Open_Access |
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Notes |
|
Approved |
Most recent IF: 6.4; 2023 IF: 5.256 |
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Call Number |
UA @ admin @ c:irua:198296 |
Serial |
8821 |
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Permanent link to this record |
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Author |
Soenen, M.; Milošević, M.V. |
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Title |
Tunable magnon topology in monolayer CrI₃ under external stimuli |
Type |
A1 Journal article |
|
Year |
2023 |
Publication |
Physical review materials |
Abbreviated Journal |
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|
Volume |
7 |
Issue |
8 |
Pages |
084402-84409 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Two-dimensional (2D) honeycomb ferromagnets, such as monolayer chromium trihalides, are predicted to behave as topological magnon insulators, characterized by an insulating bulk and topologically protected edge states, giving rise to a thermal magnon Hall effect. Here we report the behavior of the topological magnons in monolayer CrI3 under external stimuli, including biaxial and uniaxial strain, electric gating, as well as in-plane and out-of-plane magnetic field, revealing that one can thereby tailor the magnetic states as well as the size and the topology of the magnonic bandgap. These findings broaden the perspective of using 2D magnetic materials to design topological magnonic devices. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
001052941600003 |
Publication Date |
2023-08-08 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
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ISSN |
2475-9953 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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Impact Factor |
3.4 |
Times cited |
|
Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 3.4; 2023 IF: NA |
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Call Number |
UA @ admin @ c:irua:199201 |
Serial |
8947 |
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Permanent link to this record |
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Author |
Hassani, N.; Yagmurcukardes, M.; Peeters, F.M.; Neek-Amal, M. |
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Title |
Chlorinated phosphorene for energy application |
Type |
A1 Journal article |
|
Year |
2024 |
Publication |
Computational materials science |
Abbreviated Journal |
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|
Volume |
231 |
Issue |
|
Pages |
112625-112628 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The influence of decoration with impurities and the composition dependent band gap in 2D materials has been the subject of debate for a long time. Here, by using Density Functional Theory (DFT) calculations, we systematically disclose physical properties of chlorinated phosphorene having the stoichiometry of PmCln. By analyzing the adsorption energy, charge density, migration energy barrier, structural, vibrational, and electronic properties of chlorinated phosphorene, we found that (I) the Cl-P bonds are strong with binding energy Eb =-1.61 eV, decreases with increasing n. (II) Cl atoms on phosphorene have anionic feature, (III) the migration path of Cl on phosphorene is anisotropic with an energy barrier of 0.38 eV, (IV) the phonon band dispersion reveal that chlorinated phosphorenes are stable when r <= 0.25 where r = m/n, (V) chlorinated phosphorenes is found to be a photonic crystal in the frequency range of 280 cm-1 to 325 cm-1, (VI) electronic band structure of chlorinated phosphorenes exhibits quasi-flat bands emerging around the Fermi level with widths in the range of 22 meV to 580 meV, and (VII) Cl adsorption causes a semiconducting to metallic/semi-metallic transition which makes it suitable for application as an electroactive material. To elucidate this application, we investigated the change in binding energy (Eb), specific capacity, and open-circuit voltage as a function of the density of adsorbed Cl. The theoretical storage capacity of the chlorinated phosphorene is found to be 168.19 mA h g-1with a large average voltage (similar to 2.08 V) which is ideal number as a cathode in chloride-ion batteries. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
001110003400001 |
Publication Date |
2023-11-04 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
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ISSN |
0927-0256 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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|
Impact Factor |
3.3 |
Times cited |
2 |
Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 3.3; 2024 IF: 2.292 |
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Call Number |
UA @ admin @ c:irua:202125 |
Serial |
9008 |
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Permanent link to this record |
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Author |
Rakesh Roshan, S.C.; Yedukondalu, N.; Pandey, T.; Kunduru, L.; Muthaiah, R.; Rajaboina, R.K.; Ehm, L.; Parise, J.B. |
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Title |
Effect of atomic mass contrast on lattice thermal conductivity : a case study for alkali halides and alkaline-earth chalcogenides |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
ACS applied electronic materials |
Abbreviated Journal |
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Volume |
5 |
Issue |
11 |
Pages |
5852-5863 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Lattice thermal conductivity (kappa(L)) is of great scientific interest for the development of efficient energy conversion technologies. Therefore, microscopic understanding of phonon transport is critically important for designing functional materials. In our previous study (Roshan et al., ACS Applied Energy Mater. 2021, 5, 882-896), anomalous kappa(L) trends were predicted for rocksalt alkaline-earth chalcogenides (AECs). In the present work, we extended it to alkali halides (AHs) and conducted a thorough investigation to explore the role of atomic mass contrast on lattice dynamics and phonon transport properties of 36 binary compounds (20 AHs + 16 AECs). The calculated spectral and cumulative kappa(L) reveal that low-lying optical phonon modes significantly boost kappa(L) alongside acoustic phonons in materials where the atomic mass ratio approaches unity and cophonocity nears zero. Phonon scattering rates are relatively low for materials with a mass ratio close to one, and the corresponding phonon lifetimes are higher, which enhances kappa(L). Phonon lifetimes play a critical role, outweighing phonon group velocities, in determining the anomalous trends in kappa(L) for both AHs and AECs. To further explore the role of atomic mass contrast in kappa(L), the effect of tensile lattice strain on phonon transport has also been investigated. Under tensile strain, both group velocities and phonon lifetimes decrease in the low frequency range, leading to a decrease in kappa(L). This work provides insights on how atomic mass contrast can tune the contribution of optical phonons to kappa(L) and its implications on scattering rates by either enhancing or suppressing kappa(L). These insights would aid in the selection of elements for designing new functional materials with and without atomic mass contrast to achieve relatively high and low kappa(L) values, respectively. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
001096792500001 |
Publication Date |
2023-10-26 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
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ISSN |
2637-6113 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
|
Times cited |
|
Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:201198 |
Serial |
9026 |
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Permanent link to this record |
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Author |
Li, H.; Pandey, T.; Jiang, Y.; Gu, X.; Lindsay, L.; Koh, Y.K. |
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Title |
Origins of heat transport anisotropy in MoTe₂ and other bulk van der Waals materials |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
Materials Today Physics |
Abbreviated Journal |
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Volume |
37 |
Issue |
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Pages |
101196-101198 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Knowledge of how heat flows anisotropically in van der Waals (vdW) materials is crucial for thermal management of emerging 2D materials devices and design of novel anisotropic thermoelectric materials. Despite the importance, anisotropic heat transport in vdW materials is yet to be systematically studied and is often presumably attributed to anisotropic speeds of sound in vdW materials due to soft interlayer bonding relative to covalent in-plane networks of atoms. In this work, we investigate the origins of the anisotropic heat transport in vdW materials, through time-domain thermoreflectance (TDTR) measurements and first-principles calculations of anisotropic thermal conductivity of three different phases of MoTe2. MoTe2 is ideal for the study due to its weak anisotropy in the speeds of sound. We find that even when the speeds of sound are roughly isotropic, the measured thermal conductivity of MoTe2 along the c-axis is 5-8 times lower than that along the in-plane axes. We derive meaningful characteristic heat capacity, phonon group velocity, and relaxation times from our first principles calculations for selected vdW materials (MoTe2, BP, h-BN, and MoS2), to assess the contributions of these factors to the anisotropic heat transport. Interestingly, we find that the main contributor to the heat transport anisotropy in vdW materials is anisotropy in heat capacity of the dominant heat-carrying phonon modes in different directions, which originates from anisotropic optical phonon dispersion and disparity in the frequency of heat-carrying phonons in different directions. The discrepancy in frequency of the heat-carrying phonons also leads to similar to 2 times larger average relaxation times in the cross-plane direction, and partially explains the apparent dependence of the anisotropic heat transport on the anisotropic speeds of sound. This work provides insight into understanding of the anisotropic heat transport in vdW materials. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
001093005700001 |
Publication Date |
2023-08-09 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
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ISSN |
2542-5293 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
11.5 |
Times cited |
|
Open Access |
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Notes |
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Approved |
Most recent IF: 11.5; 2023 IF: NA |
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Call Number |
UA @ admin @ c:irua:201295 |
Serial |
9070 |
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Permanent link to this record |
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Author |
Souza, J.C.B.; Vizarim, N.P.; Reichhardt, C.J.O.; Reichhardt, C.; Venegas, P.A. |
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Title |
Soliton motion induced along ferromagnetic skyrmion chains in chiral thin nanotracks |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
Journal of magnetism and magnetic materials |
Abbreviated Journal |
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Volume |
587 |
Issue |
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Pages |
171280-171289 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using atomistic magnetic simulations we investigate the soliton motion along a pinned skyrmion chain containing an interstitial skyrmion. We find that the soliton can exhibit stable motion along the chain without a skyrmion Hall effect for an extended range of drives. Under a constant drive the solitons have a constant velocity. We also measure the skyrmion velocity-current curves and identify the signatures of different phases including a pinned phase, stable soliton motion, and quasi-free motion at higher drives where all of the skyrmions depin from the pinning centers and move along the rigid wall. In the quasi-free motion regime, the velocity is oscillatory due to the motion of the skyrmions over the pinning sites. For increasing pinning strength, the onset of soliton motion shifts to higher values of current density. We also find that for stronger pinning, the characteristic velocity-current shape is affected by the annihilation of single or multiple skyrmions in the drive interval over which the soliton motion occurs. Our results indicate that stable skyrmion soliton motion is possible and that the solitons could be used as information carriers instead of the skyrmions themselves for technological applications. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
001086712600001 |
Publication Date |
2023-09-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0304-8853 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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Impact Factor |
2.7 |
Times cited |
|
Open Access |
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Notes |
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Approved |
Most recent IF: 2.7; 2023 IF: 2.63 |
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Call Number |
UA @ admin @ c:irua:201139 |
Serial |
9095 |
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Permanent link to this record |
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Author |
Xiao, H.; Zhang, Z.; Xu, W.; Wang, Q.; Xiao, Y.; Ding, L.; Huang, J.; Li, H.; He, B.; Peeters, F.M. |
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Title |
Terahertz optoelectronic properties of synthetic single crystal diamond |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
Diamond and related materials |
Abbreviated Journal |
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Volume |
139 |
Issue |
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Pages |
110266-110268 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
A systematic investigation is undertaken for studying the optoelectronic properties of single crystal diamond (SCD) grown by microwave plasma chemical vapor deposition (MPCVD). It is indicated that, without intentional doping and surface treatment during the sample growth, the terahertz (THz) optical conduction in SCD is mainly affected by surface H-terminations, -OH-, O- and N-based functional groups. By using THz time-domain spectroscopy (TDS), we measure the transmittance, the complex dielectric constant and optical conductivity σ(ω) of SCD. We find that SCD does not show typical semiconductor characteristics in THz regime, where σ(ω) cannot be described rightly by the conventional Drude formula. Via fitting the real and imaginary parts of σ(ω) to the Drude-Smith formula, the ratio of the average carrier density to the effective electron mass γ = ne/m*, the electronic relaxation time τ and the electronic backscattering or localization factor can be determined optically. The temperature dependence of these parameters is examined. From the temperature dependence of γ, a metallic to semiconductor transition is observed at about T = 10 K. The temperature dependence of τ is mainly induced by electron coupling with acoustic-phonons and there is a significant effect of photon-induced electron backscattering or localization in SCD. This work demonstrates that THz TDS is a powerful technique in studying SCD which contains H-, N- and O-based bonds and has low electron density and high dc resistivity. The results obtained from this study can benefit us to gain an in-depth understanding of SCD and may provide new guidance for the application of SCD as electronic, optical and optoelectronic materials. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
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Publication Date |
2023-08-02 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0925-9635 |
ISBN |
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Additional Links |
UA library record |
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Impact Factor |
4.1 |
Times cited |
|
Open Access |
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Notes |
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Approved |
Most recent IF: 4.1; 2023 IF: 2.561 |
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Call Number |
UA @ admin @ c:irua:200920 |
Serial |
9103 |
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Permanent link to this record |
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Author |
Blagojević, J.; Mijin, S.D.; Bekaert, J.; Opačić, M.; Liu, Y.; Milošević, M.V.; Petrović, C.; Popović, Z.V.; Lazarević, N. |
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Title |
Competition of disorder and electron-phonon coupling in 2H-TaSe2-xSx (0≤x≤2) as evidenced by Raman spectroscopy |
Type |
A1 Journal article |
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Year |
2024 |
Publication |
Physical review materials |
Abbreviated Journal |
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Volume |
8 |
Issue |
2 |
Pages |
024004-24008 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The vibrational properties of 2H-TaSe<sub>2-x</sub>S<sub>x</sub> (0≤x≤2) single crystals were probed using Raman spectroscopy and density functional theory calculations. The end members revealed two out of four symmetry-predicted Raman active modes, together with the pronounced two-phonon structure, attributable to the enhanced electron-phonon coupling. Additional peaks become observable due to crystallographic disorder for the doped samples. The evolution of the E<sub>2</sub>g<sup>2</sup> mode Fano parameter reveals that the disorder has a weak impact on electron-phonon coupling, which is also supported by the persistence of two-phonon structure in doped samples. As such, this research provides thorough insights into the lattice properties, the effects of crystallographic disorder on Raman spectra, and the interplay of this disorder with the electron-phonon coupling in 2H-TaSe<sub>2-x</sub>S<sub>x</sub> compounds. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
001171649400004 |
Publication Date |
2024-02-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2475-9953 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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Impact Factor |
3.4 |
Times cited |
|
Open Access |
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Notes |
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Approved |
Most recent IF: 3.4; 2024 IF: NA |
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Call Number |
UA @ admin @ c:irua:204404 |
Serial |
9141 |
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Permanent link to this record |
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Author |
Yorulmaz, U.; Šabani, D.; Sevik, C.; Milošević, M.V. |
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Title |
Goodenough-Kanamori-Anderson high-temperature ferromagnetism in tetragonal transition-metal xenes |
Type |
A1 Journal article |
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Year |
2024 |
Publication |
2D materials |
Abbreviated Journal |
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Volume |
11 |
Issue |
3 |
Pages |
035013-10 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Seminal Goodenough-Kanamori-Anderson (GKA) rules provide an inceptive understanding of the superexchange interaction of two magnetic metal ions bridged with an anion, and suggest fostered ferromagnetic interaction for orthogonal bridging bonds. However, there are no examples of two-dimensional (2D) materials with structure that optimizes the GKA arguments towards enhanced ferromagnetism and its critical temperature. Here we reveal that an ideally planar GKA ferromagnetism is indeed stable in selected tetragonal transition-metal xenes (tTMXs), with Curie temperature above 300 K found in CrC and MnC. We provide the general orbitally-resolved analysis of magnetic interactions that supports the claims and sheds light at the mechanisms dominating the magnetic exchange process in these structures. Furthermore, we propose the set of three GKA-like rules that will guarantee room temperature ferromagetnism. With recent advent of epitaxially-grown tetragonal 2D materials, our findings earmark tTMXs for facilitated spintronic and magnonic applications, or as a desirable magnetic constituent of functional 2D heterostructures. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
001208053200001 |
Publication Date |
2024-04-12 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
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ISSN |
2053-1583 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
5.5 |
Times cited |
|
Open Access |
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Notes |
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Approved |
Most recent IF: 5.5; 2024 IF: 6.937 |
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Call Number |
UA @ admin @ c:irua:205464 |
Serial |
9153 |
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Permanent link to this record |
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Author |
Hassani, N.; Movafegh-Ghadirli, A.; Mahdavifar, Z.; Peeters, F.M.; Neek-Amal, M. |
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Title |
Two new members of the covalent organic frameworks family : crystalline 2D-oxocarbon and 3D-borocarbon structures |
Type |
A1 Journal article |
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Year |
2024 |
Publication |
Computational materials science |
Abbreviated Journal |
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Volume |
241 |
Issue |
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Pages |
1-9 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Oxocarbons, known for over two centuries, have recently revealed a long-awaited facet: two-dimensional crystalline structures. Employing an intelligent global optimization algorithm (IGOA) alongside densityfunctional calculations, we unearthed a quasi -flat oxocarbon (C 6 0 6 ), featuring an oxygen -decorated hole, and a novel 3D-borocarbon. Comparative analyses with recently synthesized isostructures, such as 2D -porous carbon nitride (C 6 N 6 ) and 2D -porous boroxine (B 6 0 6 ), highlight the unique attributes of these compounds. All structures share a common stoichiometry of X 6 Y 6 (which we call COF-66), where X = B, C, and Y = B, N, O (with X not equal Y), exhibiting a 2D -crystalline structure, except for borocarbon C 6 B 6 , which forms a 3D crystal. In our comprehensive study, we conducted a detailed exploration of the electronic structure of X 6 Y 6 compounds, scrutinizing their thermodynamic properties and systematically evaluating phonon stability criteria. With expansive surface areas, diverse pore sizes, biocompatibility, pi-conjugation, and distinctive photoelectric properties, these structures, belonging to the covalent organic framework (COF) family, present enticing prospects for fundamental research and hold potential for biosensing applications. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
001215960700001 |
Publication Date |
2024-04-23 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0927-0256 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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Impact Factor |
3.3 |
Times cited |
|
Open Access |
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Notes |
|
Approved |
Most recent IF: 3.3; 2024 IF: 2.292 |
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Call Number |
UA @ admin @ c:irua:206005 |
Serial |
9179 |
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Permanent link to this record |
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Author |
van der Linden, V.; Bultinck, E.; de Ruytter, J.; Schalm, O.; Janssens, K.; Devos, W.; Tiri, W. |
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Title |
Compositional analysis of 17-18th century archaeological glass fragments, excavated in Mechelen, Belgium: comparison with data from neighboring cities in the Low Countries |
Type |
A1 Journal article |
|
Year |
2005 |
Publication |
Nuclear instruments and methods in physics research: B: beam interactions with materials and atoms |
Abbreviated Journal |
Nucl Instrum Meth B |
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Volume |
239 |
Issue |
1/2 |
Pages |
100-106 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000233514700013 |
Publication Date |
2005-08-19 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
|
|
ISSN |
0168-583X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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|
Impact Factor |
1.109 |
Times cited |
15 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.109; 2005 IF: 1.181 |
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Call Number |
UA @ lucian @ c:irua:56068 |
Serial |
444 |
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Permanent link to this record |
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Author |
Marchetti, A.; Saniz, R.; Krishnan, D.; Rabbachin, L.; Nuyts, G.; De Meyer, S.; Verbeeck, J.; Janssens, K.; Pelosi, C.; Lamoen, D.; Partoens, B.; De Wael, K. |
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Title |
Unraveling the Role of Lattice Substitutions on the Stabilization of the Intrinsically Unstable Pb2Sb2O7Pyrochlore: Explaining the Lightfastness of Lead Pyroantimonate Artists’ Pigments |
Type |
A1 Journal article |
|
Year |
2020 |
Publication |
Chemistry Of Materials |
Abbreviated Journal |
Chem Mater |
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|
Volume |
32 |
Issue |
7 |
Pages |
2863-2873 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
The pyroantimonate pigments Naples yellow and lead tin antimonate yellow are recognized as some of the most stable synthetic yellow pigments in the history of art. However, this exceptional lightfastness is in contrast with experimental evidence suggesting that this class of mixed oxides is of semiconducting nature. In this study the electronic structure and light-induced behavior of the lead pyroantimonate pigments were determined by means of a combined multifaceted analytical and computational approach (photoelectrochemical measurements, UV-vis diffuse reflectance spectroscopy, STEM-EDS, STEM-HAADF, and density functional theory calculations). The results demonstrate both the semiconducting nature and the lightfastness of these pigments. Poor optical absorption and minority carrier mobility are the main properties responsible for the observed stability. In addition, novel fundamental insights into the role played by Na atoms in the stabilization of the otherwise intrinsically unstable Pb2Sb2O7 pyrochlore were obtained. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000526394000016 |
Publication Date |
2020-04-14 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
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|
ISSN |
0897-4756 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
8.6 |
Times cited |
8 |
Open Access |
OpenAccess |
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Notes |
Universiteit Antwerpen; Belgian Federal Science Policy Office; |
Approved |
Most recent IF: 8.6; 2020 IF: 9.466 |
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Call Number |
EMAT @ emat @c:irua:168819 |
Serial |
6363 |
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Permanent link to this record |
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Author |
Basile, F.; Benito, P.; Bugani, S.; de Nolf, W.; Fornasari, G.; Janssens, K.; Morselli, L.; Scavetta, E.; Tonelli, D.; Vaccari, A. |
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Title |
Combined use of synchrotron-radiation-based imaging techniques for the characterization of structured catalysts |
Type |
A1 Journal article |
|
Year |
2010 |
Publication |
Advanced functional materials |
Abbreviated Journal |
Adv Funct Mater |
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Volume |
20 |
Issue |
23 |
Pages |
4117-4126 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
Active-phase-coated metallic supports as structured catalysts are gaining attention in endothermic and exothermic processes because they improve heat transfer. The deposition of a well-adhered and stable catalyst layer on the metallic support constitutes an important feature for the successful application of the final material. In this work, coating of FeCrAlY foams is performed by a one-step electrosynthesis-deposition of hydrotalcite-type compounds, precursors of catalysts active in endothermic steam methane reforming. The catalysts are studied at different length scales by using, for the first time, a combination of several techniques: SEM/EDS and X-ray fluorescence, X-ray powder diffraction and absorption-tomography experiments on the micro- and nanoscales at a synchrotron facility. The results show that the morphology of the coating depends on the synthesis conditions and that the catalyst may be described as Ni metal crystallites dispersed on γ-Al2O3, homogeneously coating the FeCrAlY foam. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000285392900010 |
Publication Date |
2010-09-23 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1616-301x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
12.124 |
Times cited |
24 |
Open Access |
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Notes |
; The authors give thanks to Dr. Cloetens, for helping during the absorption tomography experiments, performed at ID19 of the ESRF; and P. Blauet and R. Toucolou, for helping during the mu-XRF/XRPD and nano-XRF experiments at ID22 and ID22-NI of the ESRF. The financial support from the Ministero per l'Istruzione, l'Universita e la Ricerca (MIUR, Roma, Italy) is gratefully acknowledged. ; |
Approved |
Most recent IF: 12.124; 2010 IF: 8.508 |
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Call Number |
UA @ admin @ c:irua:85834 |
Serial |
5525 |
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Permanent link to this record |
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Author |
Šmit, Ž.; Janssens, K.; Proost, K.; Langus, I. |
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Title |
Confocal μ-XRF depth analysis of paint layers |
Type |
A1 Journal article |
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Year |
2004 |
Publication |
Nuclear instruments and methods in physics research: B: beam interactions with materials and atoms |
Abbreviated Journal |
Nucl Instrum Meth B |
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Volume |
219 |
Issue |
|
Pages |
35-40 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
Focused narrow-band beam of the synchrotron radiation was used for in-depth analysis of historic and modern paint layers. The fluorescent radiation induced by 21 keV impact radiation was detected by a Si(Li) detector equipped with a polycapillary X-ray lens in con-focal geometry. Scanning of the sample was performed by a motorized xyz stage. Space resolution of 30 ìm was achieved. The procedure of evaluation of concentrations was based on the independent parameter method and included absorption of radiation in the outer layers and secondary fluorescence enhancement induced by hard X-rays of the same and neighboring layers. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000221895800009 |
Publication Date |
2004-02-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0168-583x |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.109 |
Times cited |
69 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.109; 2004 IF: 0.997 |
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Call Number |
UA @ admin @ c:irua:71386 |
Serial |
5552 |
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Permanent link to this record |
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Author |
Bertrand, L.; Robinet, L.; Thoury, M.; Janssens, K.; Cohen, S.X.; Schöder, S. |
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Title |
Cultural heritage and archaeology materials studied by synchrotron spectroscopy and imaging |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Applied physics A : materials science & processing |
Abbreviated Journal |
Appl Phys A-Mater |
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Volume |
106 |
Issue |
2 |
Pages |
377-396 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
The use of synchrotron radiation techniques to study cultural heritage and archaeological materials has undergone a steep increase over the past 10-15 years. The range of materials studied is very broad and encompasses painting materials, stone, glass, ceramics, metals, cellulosic and wooden materials, and a cluster of organic-based materials, in phase with the diversity observed at archaeological sites, museums, historical buildings, etc. Main areas of investigation are: (1) the study of the alteration and corrosion processes, for which the unique non-destructive speciation capabilities of X-ray absorption have proved very beneficial, (2) the understanding of the technologies and identification of the raw materials used to produce archaeological artefacts and art objects and, to a lesser extent, (3) the investigation of current or novel stabilisation, conservation and restoration practices. In terms of the synchrotron methods used, the main focus so far has been on X-ray techniques, primarily X-ray fluorescence, absorption and diffraction, and Fourier-transform infrared spectroscopy. We review here the use of these techniques from recent works published in the field demonstrating the breadth of applications and future potential offered by third generation synchrotron techniques. New developments in imaging and advanced spectroscopy, included in the UV/visible and IR ranges, could even broaden the variety of materials studied, in particular by fostering more studies on organic and complex organic-inorganic mixtures, while new support activities at synchrotron facilities might facilitate transfer of knowledge between synchrotron specialists and users from archaeology and cultural heritage sciences. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000299749000009 |
Publication Date |
2011-11-25 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0947-8396 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.455 |
Times cited |
55 |
Open Access |
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Notes |
; The authors acknowledge the critical reading by B. Berrie (National Gallery of Art, Washington DC, USA). We thank J. Mass (Conservation Department, Winterthur Museum and Country Estate, Winterthur, DE, USA), H. Roemich (Institute of Fine Arts, New York University, USA), J. Hiller (Non-Crystalline Diffraction Beamline, Diamond Light Source, Didcot, UK) and J.-P. Echard (Laboratoire de recherche et de restauration, Musee de la musique, Paris, France) for their comments on the presentation of their work in the manuscript. The IPANEMA platform is jointly developed by CNRS, MNHN, the French Ministry of Culture and Communication and SOLEIL, and benefits from a CPER grant (MESR, Region Ile-de-France). Support by the Access to Research Infrastructures activity in the 7th Framework Programme of the EU (CHARISMA Grant Agreement n. 228330) and the NWO Science4Arts programme are acknowledged. ; |
Approved |
Most recent IF: 1.455; 2012 IF: 1.545 |
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Call Number |
UA @ admin @ c:irua:99166 |
Serial |
5561 |
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Permanent link to this record |
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Author |
Mudronja, D.; Vanmeert, F.; Hellemans, K.; Fazinic, S.; Janssens, K.; Tibljas, D.; Rogosic, M.; Jakovljevic, S. |
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Title |
Efficiency of applying ammonium oxalate for protection of monumental limestone by poultice, immersion and brushing methods |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Applied physics A : materials science & processing |
Abbreviated Journal |
Appl Phys A-Mater |
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Volume |
111 |
Issue |
1 |
Pages |
109-119 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
Samples of cretaceous limestone have been treated with three application methods (poultice, immersion and brushing) using different concentrations of ammonium oxalate solution (AmOx) and varying treatment time in order to test the efficiency of surface and in-depth formation of a protective layer of calcium oxalate (CaOx). Synchrotron-based microanalytical techniques (SR-mu XRD with 12.5 mu mx7.5 mu m (HxV) probe size, SR-mu FTIR with 10 mu mx10 mu m and 8 mu mx20 mu m probe sizes) and laboratory mu FTIR, XRD and SEM have been employed for analysis of the treated samples. Synchrotron-based techniques showed variations in the CaOx distribution along the surface on a micrometer scale. All treatments resulted in the development of a CaOx layer with a maximum thickness of approximately 40 mu m. Application by the brushing method with 10 1-min applications with 5-min breaks during one hour showed a development of the calcium oxalate layer equivalent to the poultice treatment taking 10 h. This treatment could be preferred for large marble or limestone surfaces where poultice usage is economically not feasible. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000316075700014 |
Publication Date |
2012-10-29 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0947-8396 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.455 |
Times cited |
13 |
Open Access |
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Notes |
; This research was supported by the Interuniversity Attraction Poles Programme-Belgian Science Policy (IUAP VI/16). The text also presents results of GOA 'XANES meets ELNES' (Research Fund, University of Antwerp, Belgium) and from FWO (Brussels, Belgium) project nos. G.0704.08 and G.01769.09. The research leading to these results has received financial support by the Access to Research Infrastructures activity in the 7th Framework Programme of the EU (CHARISMA Grant Agreement No. 228330). ; |
Approved |
Most recent IF: 1.455; 2013 IF: 1.694 |
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Call Number |
UA @ admin @ c:irua:108262 |
Serial |
5584 |
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Permanent link to this record |
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Author |
Patiño, Y.; Pilehvar, S.; Díaz, E.; Ordóñez, S.; De Wael, K. |
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Title |
Electrochemical reduction of nalidixic acid at glassy carbon electrodemodified with multi-walled carbon nanotubes |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Journal of hazardous materials |
Abbreviated Journal |
J Hazard Mater |
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Volume |
323 |
Issue |
B |
Pages |
621-631 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
The aqueous phase electrochemical degradation of nalidixic acid (NAL) is studied in this work, using cyclic voltammetry (CV) and differential pulse voltammetry (DPV) as instrumental techniques. The promotional effect of multi-walled carbon nanotubes (MWCNT) on the the performance of glassy carbon electrodes is demonstrated, being observed that these materials catalyze the NAL reduction. The effect of surface functional groups on MWCNT −MWCNT-COOH and MWCNT-NH2was also studied. The modification of glassy carbon electrode (GCE) with MWCNT leads to an improved performance for NAL reduction following the order of MWCNT > MWCNT-NH2 > MWCNT-COOH. The best behavior at MWCNT-GCE is mainly due to both the increased electrode active area and the enhanced MWCNT adsorption properties. The NAL degradation was carried out under optimal conditions (pH = 5.0, deposition time = 20 s and volume of MWCNT = 10 μL) using MWCNT-GCE obtaining an irreversible reduction of NAL to less toxic products. Paramaters as the number of DPV cycles and the volume/area (V/A) ratio were optimized for maximize pollutant degradation. It was observed that after 15 DPV scans and V/A = 8, a complete reduction was obtained, obtaining two sub-products identified by liquid chromatography-mass spectrometry (LCMS). |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000390513700004 |
Publication Date |
2016-10-16 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0304-3894 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.065 |
Times cited |
4 |
Open Access |
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Notes |
; This work was supported by the Spanish Government (contract CTQ2011-29272-C04-02) and by the Government of the Principality of Asturias (contract FC-15-GRUPIN14-078). Y. Patifio thanks the Government of the Principality of Asturias for a Ph.D. fellowship (Severo Ochoa Program). S.P. and K.D.W. are thankful to UA for DOCPRO financial support. ; |
Approved |
Most recent IF: 6.065 |
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Call Number |
UA @ admin @ c:irua:136108 |
Serial |
5594 |
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Permanent link to this record |
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Author |
Kukhlevsky, S.V.; Mechler, M.; Csapo, L.; Janssens, K.; Samek, O. |
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Title |
Enhanced transmission versus localization of a light pulse by a subwavelength metal slit |
Type |
A1 Journal article |
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Year |
2004 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
70 |
Issue |
19 |
Pages |
195428,1-9 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000225477800152 |
Publication Date |
2004-11-19 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121; 1550-235x |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
17 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.836; 2004 IF: 3.075 |
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Call Number |
UA @ admin @ c:irua:50849 |
Serial |
5604 |
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Permanent link to this record |
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Author |
Rouchon, V.; Pellizzi, E.; Janssens, K. |
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Title |
FTIR techniques applied to the detection of gelatine in paper artifacts: from macroscopic to microscopic approach |
Type |
A1 Journal article |
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Year |
2010 |
Publication |
Applied physics A : materials science & processing |
Abbreviated Journal |
Appl Phys A-Mater |
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Volume |
100 |
Issue |
3 |
Pages |
663-669 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
In order to render paper hydrophobic for ink and thus adequate for writing, gelatine has been largely used. To this day, it is still employed in conservation workshops as an adhesive or a sizing agent, for instance, during the treatment of iron gall ink manuscripts. Various types and concentrations of gelatine are recommended, depending on the desired effect, but little information is available regarding to the physical distribution of gelatine in the paper. This aspect is however determinant for a better control of conservation treatments. In this work, we investigate the possibilities offered by FTIR microscopy for the measurement of the gelatine distribution in paper. Laboratory papers were preliminary treated with different types of gelatine and then embedded in a resin and cut in thin slices. Mapping techniques enable to compare the penetration of different types of gelatine in a semiquantitative way. The performance of conventional laboratory equipment and synchrotron radiation experimental setup are discussed. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000281317700011 |
Publication Date |
2010-04-01 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0947-8396 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.455 |
Times cited |
12 |
Open Access |
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Notes |
; This work was performed with the support of the Fondazione Cassa di Risparmio di Torino, who founded the postgraduate internship of Eleonora Pellizzi at the CRCC (Master dei talenti). It received the technical support of the SMIS line of the SOLEIL synchrotron (Saint Aubin, France). We are thankful to all our colleagues who helped us during our experiments: Anne Laurence Dupont for providing gelatine samples, Chakib Djediat (Museum National d'Histoire Naturelle, Paris) for his advice regarding the samples preparation, Christophe Sandt (Synchrotron SOLEIL) for his help and availability during our Beam time allocation, and Paul Dumas (Synchrotron SOLEIL) for his warm reception on the SMIS line. ; |
Approved |
Most recent IF: 1.455; 2010 IF: 1.765 |
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Call Number |
UA @ admin @ c:irua:84579 |
Serial |
5627 |
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Permanent link to this record |
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Author |
van der Snickt, G.; de Nolf, W.; Vekemans, B.; Janssens, K. |
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Title |
μ-XRF/μ-RS vs. SR μ-XRD for pigment identification in illuminated manuscripts |
Type |
A1 Journal article |
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Year |
2008 |
Publication |
Applied physics A : materials science & processing |
Abbreviated Journal |
Appl Phys A-Mater |
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Volume |
92 |
Issue |
1 |
Pages |
59-68 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
For the non-destructive identification of pigments and colorants in works of art, in archaeological and in forensic materials, a wide range of analytical techniques can be used. Bearing in mind that every method holds particular limitations, two complementary spectroscopic techniques, namely confocal ì-Raman spectroscopy (ì-RS) and ì-X-ray fluorescence spectroscopy (ì-XRF), were joined in one instrument. The combined ì-XRF and ì-RS device, called PRAXIS unites both complementary techniques in one mobile setup, which allows ì- and in situ analysis. ì-XRF allows one to collect elemental and spatially-resolved information in a non-destructive way on major and minor constituents of a variety of materials. However, the main disadvantages of ì-XRF are the penetration depth of the X-rays and the fact that only elements and not specific molecular combinations of elements can be detected. As a result ì-XRF is often not specific enough to identify the pigments within complex mixtures. Confocal Raman microscopy (ì-RS) can offer a surplus as molecular information can be obtained from single pigment grains. However, in some cases the presence of a strong fluorescence background limits the applicability. In this paper, the concrete analytical possibilities of the combined PRAXIS device are evaluated by comparing the results on an illuminated sheet of parchment with the analytical information supplied by synchrotron radiation ì-X-ray diffraction (SR ì-XRD), a highly specific technique. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000256426000008 |
Publication Date |
2008-03-19 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0947-8396 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.455 |
Times cited |
56 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.455; 2008 IF: 1.884 |
|
|
Call Number |
UA @ admin @ c:irua:74465 |
Serial |
5695 |
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Permanent link to this record |