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| Author | Han, F.W.; Xu, W.; Li, L.L.; Zhang, C.; Dong, H.M.; Peeters, F.M. | ||||
| Title | Electronic and transport properties of n-type monolayer black phosphorus at low temperatures | Type | A1 Journal article | ||
| Year | 2017 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
| Volume | 95 | Issue | 95 | Pages | 115436 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract  |
We present a detailed theoretical study of the electronic and transport properties of monolayer black phosphorus (BP). This study is motivated by recent experimental activities in investigating n-type few-layer BP systems. The electron density of states, the screening length, and the low-temperature electron mobility are calculated for monolayer BP (MLBP). In particular, the electron transport mobilities along the armchair and zigzag directions are examined on the basis of the momentum-balance equation derived from a semiclassical Boltzmann equation. The anisotropic electron mobilities in MLBP along different directions are demonstrated where the electron-impurity scattering is considered. Furthermore, we compare the results obtained from two electronic band structures of MLBP and find that the simplified model can describe quite rightly the electronic and transport properties of MLBP. This study is relevant to the application of few-layer BP based electronic systems as advanced electronic devices. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000399140700012 | Publication Date | 2017-03-27 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 12 | Open Access | |
| Notes | National Natural Science Foundation of China, 11574319 11304316 11304317 11604380 ; Ministry of Science and Technology of the People's Republic of China, 2011YQ130018 ; Chinese Academy of Sciences; | Approved | Most recent IF: 3.836 | ||
| Call Number | CMT @ cmt @ c:irua:142431 | Serial | 4564 | ||
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| Author | Li, Q.N.; Xu, W.; Xiao, Y.M.; Ding, L.; Van Duppen, B.; Peeters, F.M. | ||||
| Title | Optical absorption window in Na₃Bi based three-dimensional Dirac electronic system | Type | A1 Journal article | ||
| Year | 2020 | Publication | Journal Of Applied Physics | Abbreviated Journal | J Appl Phys |
| Volume | 128 | Issue | 15 | Pages | 155707 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract |
We present a detailed theoretical study of the optoelectronic properties of a Na3Bi based three-dimensional Dirac electronic system (3DDES). The optical conductivity is evaluated using the energy-balance equation derived from a Boltzmann equation, where the electron Hamiltonian is taken from a simplified k . p approach. We find that for short-wavelength irradiation, the optical absorption in Na3Bi is mainly due to inter-band electronic transitions. In contrast to the universal optical conductance observed for graphene, the optical conductivity for Na3Bi based 3DDES depends on the radiation frequency but not on temperature, carrier density, and electronic relaxation time. In the radiation wavelength regime of about 5 mu m, < lambda < 200 mu m, an optical absorption window is found. This is similar to what is observed in graphene. The position and width of the absorption window depend on the direction of the light polarization and sensitively on temperature, carrier density, and electronic relaxation time. Particularly, we demonstrate that the inter-band optical absorption channel can be switched on and off by applying the gate voltage. This implies that similar to graphene, Na3Bi based 3DDES can also be applied in infrared electro-optical modulators. Our theoretical findings are helpful in gaining an in-depth understanding of the basic optoelectronic properties of recently discovered 3DDESs. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000585807400004 | Publication Date | 2020-10-21 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-8979; 1089-7550 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 3.2 | Times cited | 1 | Open Access | |
| Notes | ; This work was supported by the National Natural Science Foundation of China (NNSFC Nos. U1930116, U1832153, 11764045, 11574319, and 11847054) and the Center of Science and Technology of Hefei Academy of Science (No. 2016FXZY002). Applied Basic Research Foundation of Department of Science and Technology of Yunnan Province (No. 2019FD134), the Department of Education of Yunnan Province (No. 2018JS010), the Young Backbone Teachers Training Program of Yunnan University, and the Department of Science and Technology of Yunnan Province are acknowledged. ; | Approved | Most recent IF: 3.2; 2020 IF: 2.068 | ||
| Call Number | UA @ admin @ c:irua:173591 | Serial | 6571 | ||
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| Author | Li, L.L.; Xu, W.; Peeters, F.M. | ||||
| Title | Optical conductivity of topological insulator thin films | Type | A1 Journal article | ||
| Year | 2015 | Publication | Journal of applied physics | Abbreviated Journal | J Appl Phys |
| Volume | 117 | Issue | 117 | Pages | 175305 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract |
We present a detailed theoretical study on the optoelectronic properties of topological insulator thin film (TITFs). The k . p approach is employed to calculate the energy spectra and wave functions for both the bulk and surface states in the TITF. With these obtained results, the optical conductivities induced by different electronic transitions among the bulk and surface states are evaluated using the energy-balance equation derived from the Boltzmann equation. We find that for Bi2Se3-based TITFs, three characteristic regimes for the optical absorption can be observed. (i) In the low radiation frequency regime (photon energy (h) over bar omega < 200 meV), the free-carrier absorption takes place due to intraband electronic transitions. An optical absorption window can be observed. (ii) In the intermediate radiation frequency regime (200 < (h) over bar omega < 300 meV), the optical absorption is induced mainly by interband electronic transitions from surface states in the valance band to surface states in the conduction band and an universal value sigma(0) = e(2) / (8<(h)over bar>) for the optical conductivity can be obtained. (iii) In the high radiation frequency regime ((h) over bar omega > 300 meV), the optical absorption can be achieved via interband electronic transitions from bulk and surface states in the valance band to bulk and surface states in the conduction band. A strong absorption peak can be observed. These interesting findings indicate that optical measurements can be applied to identify the energy regimes of bulk and surface states in the TITF. (C) 2015 AIP Publishing LLC. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
| Language | Wos | 000354984100615 | Publication Date | 2015-05-06 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-8979;1089-7550; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.068 | Times cited | 9 | Open Access | |
| Notes | ; This work was supported by the National Natural Science Foundation of China (Grant No. 11304316), Ministry of Science and Technology of China (Grant No. 2011YQ130018), Department of Science and Technology of Yunnan Province, and by the Chinese Academy of Sciences. ; | Approved | Most recent IF: 2.068; 2015 IF: 2.183 | ||
| Call Number | c:irua:126412 | Serial | 2473 | ||
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| Author | Saniz, R.; Bekaert, J.; Partoens, B.; Lamoen, D. | ||||
| Title | First-principles study of defects at Σ3 grain boundaries in CuGaSe2 | Type | A1 Journal article | ||
| Year | 2021 | Publication | Solid State Communications | Abbreviated Journal | Solid State Commun |
| Volume | Issue | Pages | 114263 | ||
| Keywords | A1 Journal article; Condensed Matter Theory (CMT); Electron microscopy for materials research (EMAT) | ||||
| Abstract |
We present a first-principles computational study of cation–Se 3 (112) grain boundaries in CuGaSe. We discuss the structure of these grain boundaries, as well as the effect of native defects and Na impurities on their electronic properties. The formation energies show that the defects will tend to form preferentially at the grain boundaries, rather than in the grain interiors. We find that in Ga-rich growth conditions Cu vacancies as well as Ga at Cu and Cu at Ga antisites are mainly responsible for having the equilibrium Fermi level pinned toward the middle of the gap, resulting in carrier depletion. The Na at Cu impurity in its +1 charge state contributes to this. In Ga-poor growth conditions, on the other hand, the formation energies of Cu vacancies and Ga at Cu antisites are comparatively too high for any significant influence on carrier density or on the equilibrium Fermi level position. Thus, under these conditions, the Cu at Ga antisites give rise to a -type grain boundary. Also, their formation energy is lower than the formation energy of Na at Cu impurities. Thus, the latter will fail to act as a hole barrier preventing recombination at the grain boundary, in contrast to what occurs in CuInSe grain boundaries. We also discuss the effect of the defects on the electronic properties of bulk CuGaSe, which we assume reflect the properties of the grain interiors. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000652668500013 | Publication Date | 2021-03-12 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0038-1098 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.554 | Times cited | 1 | Open Access | OpenAccess |
| Notes | Fwo; We acknowledge the financial support of FWO-Vlaanderen, Belgium through project G.0150.13. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by FWO-Vlaanderen and the Flemish Government-department EWI. | Approved | Most recent IF: 1.554 | ||
| Call Number | EMAT @ emat @c:irua:176544 | Serial | 6703 | ||
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| Author | Saniz, R.; Sarmadian, N.; Partoens, B.; Batuk, M.; Hadermann, J.; Marikutsa, A.; Rumyantseva, M.; Gaskov, A.; Lamoen, D. | ||||
| Title | First-principles study of CO and OH adsorption on in-doped ZnO surfaces | Type | A1 Journal article | ||
| Year | 2019 | Publication | The journal of physics and chemistry of solids | Abbreviated Journal | J Phys Chem Solids |
| Volume | 132 | Issue | Pages | 172-181 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract |
We present a first-principles computational study of CO and OH adsorption on non-polar ZnO (10¯10) surfaces doped with indium. The calculations were performed using a model ZnO slab. The position of the In dopants was varied from deep bulk-like layers to the surface layers. It was established that the preferential location of the In atoms is at the surface by examining the dependence of the defect formation energy as well as the surface energy on In location. The adsorption sites on the surface of ZnO and the energy of adsorption of CO molecules and OH-species were determined in connection to In doping. It was found that OH has higher bonding energy to the surface than CO. The presence of In atoms at the surface of ZnO is favorable for CO adsorption, resulting in an elongation of the C-O bond and in charge transfer to the surface. The effect of CO and OH adsorption on the electronic and conduction properties of surfaces was assessed. We conclude that In-doped ZnO surfaces should present a higher electronic response upon adsorption of CO. |
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000472124700023 | Publication Date | 2019-04-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3697 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.059 | Times cited | 7 | Open Access | Not_Open_Access: Available from 26.04.2021 |
| Notes | FWO-Vlaanderen, G0D6515N ; ERA.Net RUS Plus, 096 ; VSC; HPC infrastructure of the University of Antwerp; FWO-Vlaanderen; Flemish Government-department EWI; | Approved | Most recent IF: 2.059 | ||
| Call Number | EMAT @ emat @UA @ admin @ c:irua:159656 | Serial | 5170 | ||
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| Author | Eren, I.; Ozen, S.; Sozen, Y.; Yagmurcukardes, M.; Sahin, H. | ||||
| Title | Vertical van der Waals heterostructure of single layer InSe and SiGe | Type | A1 Journal article | ||
| Year | 2019 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 123 | Issue | 51 | Pages | 31232-31237 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
| Abstract |
We present a first-principles investigation on the stability, electronic structure, and mechanical response of ultrathin heterostructures composed of single layers of InSe and SiGe. First, by performing total energy optimization and phonon calculations, we show that single layers of InSe and SiGe can form dynamically stable heterostructures in 12 different stacking types. Valence and conduction band edges of the heterobilayers form a type-I heterojunction having a tiny band gap ranging between 0.09 and 0.48 eV. Calculations on elastic-stiffness tensor reveal that two mechanically soft single layers form a heterostructure which is stiffer than the constituent layers because of relatively strong interlayer interaction. Moreover, phonon analysis shows that the bilayer heterostructure has highly Raman active modes at 205.3 and 43.7 cm(-1), stemming from the out-of-plane interlayer mode and layer breathing mode, respectively. Our results show that, as a stable type-I heterojunction, ultrathin heterobilayer of InSe/SiGe holds promise for nanoscale device applications. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000505632900050 | Publication Date | 2019-12-03 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447; 1932-7455 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.536 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 4.536 | |||
| Call Number | UA @ admin @ c:irua:165718 | Serial | 6332 | ||
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| Author | Verberck, B. | ||||
| Title | Symmetry-adapted rotator functions for molecules in cylindrical confinement | Type | A1 Journal article | ||
| Year | 2011 | Publication | International journal of molecular sciences | Abbreviated Journal | Int J Mol Sci |
| Volume | 12 | Issue | 1 | Pages | 317-333 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract |
We present a general description of the formalism of symmetry-adapted rotator functions (SARFs) for molecules in cylindrical confinement. Molecules are considered as clusters of interaction centers (ICs), can have any symmetry, and can display different types of ICs. Cylindrical confinement can be realized by encapsulation in a carbon nanotube (CNT). The potential energy of a molecule surrounded by a CNT can be calculated by evaluating a limited number of terms of an expansion into SARFs, which offers a significant reduction of the computation time. Optimal molecular orientations can be deduced from the resulting potential energy landscape. Examples, including the case of a molecule with cubic symmetry inside a CNT, are discussed. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000286583400017 | Publication Date | 2011-01-13 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1422-0067; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.226 | Times cited | 1 | Open Access | |
| Notes | ; ; | Approved | Most recent IF: 3.226; 2011 IF: NA | ||
| Call Number | UA @ lucian @ c:irua:88048 | Serial | 3402 | ||
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| Author | Vagov, A.; Schomerus, H.; Shanenko, A. | ||||
| Title | Generalized Galitskii approach for the vertex function of a Fermi gas with resonant interaction | Type | A1 Journal article | ||
| Year | 2007 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
| Volume | 76 | Issue | 21 | Pages | 214513-214517 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract |
We present a generalized Galitskii approach for the Bethe-Salpeter equation for the two-particle vertex function of a Fermi system with the resonant interaction by accounting for the resonant state in the scattering potential and utilizing the universal form of the resonant scattering amplitude. The procedure can be carried out both for the normal as well as for the condensate state. In both cases, the vertex function in the vicinity of the resonance is shown to formally coincide with that obtained for a weakly attractive Fermi gas. Thus we justify the popular calculational framework in which results for the weakly attractive Fermi gas are formally extrapolated into the domain of strong coupling, and further to the repulsive side of the resonance, where molecular states are formed. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000251986100097 | Publication Date | 2007-12-28 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 8 | Open Access | |
| Notes | Approved | Most recent IF: 3.836; 2007 IF: 3.172 | |||
| Call Number | UA @ lucian @ c:irua:104037 | Serial | 1324 | ||
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| Author | Ivanov, V.A.; Betouras, J.J.; Peeters, F.M. | ||||
| Title | MgB2 : superconductivity and pressure effects | Type | P1 Proceeding | ||
| Year | 2003 | Publication | Abbreviated Journal | ||
| Volume | Issue | Pages | 35-46 | ||
| Keywords | P1 Proceeding; Condensed Matter Theory (CMT) | ||||
| Abstract |
We present a Ginzburg-Landau theory for a two-band superconductor with emphasis on MgB2. We propose experiments which lead to identification of the possible scenarios: whether both sigma- and pi-bands superconduct or sigma-alone. According to the second scenario a microscopic theory of superconducting MgB2 is proposed based on the strongly interacting or-electrons and non-correlated pi-electrons of boron ions. The kinematic and Coulomb interactions of sigma-electrons provide the superconducting state with an anisotropic gap of s(*)-wave symmetry. The critical temperature T-c has a non-monotonic dependence on the distance r between the centers of gravity of sigma- and pi-bands. The position of MgB2 on a bell-shaped curve T-c (r) is identified in the overdoped region. The derived superconducting density of electronic states is in agreement with available experimental and theoretical data. It is argued that the effects of pressure are crucial to identify the microscopic origin of superconductivity in MgB2. Possibilities for increase of T, are discussed. | ||||
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| Publisher | Springer | Place of Publication | Dordrecht | Editor | |
| Language | Wos | Publication Date | 0000-00-00 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | 106 | Series Issue | Edition | ||
| ISSN | 1-4020-1372-8 | ISBN | Additional Links | UA library record; WoS full record; | |
| Impact Factor | Times cited | Open Access | |||
| Notes | Approved | Most recent IF: NA | |||
| Call Number | UA @ lucian @ c:irua:94869 | Serial | 2020 | ||
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| Author | Van Eynde, E.; Hu, Z.-Y.; Tytgat, T.; Verbruggen, S.W.; Watte, J.; Van Tendeloo, G.; Van Driessche, I.; Blust, R.; Lenaerts, S. | ||||
| Title | Diatom silica-titania photocatalysts for air purification by bio-accumulation of different titanium sources | Type | A1 Journal article | ||
| Year | 2016 | Publication | Environmental science : nano | Abbreviated Journal | Environ Sci-Nano |
| Volume | 3 | Issue | 5 | Pages | 1052-1061 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Sustainable Energy, Air and Water Technology (DuEL) | ||||
| Abstract |
We present a green, biological production route for silica-titania photocatalysts using diatom microalgae. Diatoms are single-celled, eukaryotic microalgae (2-2000 mu m) that self-assemble soluble silicon (Si(OH)(4)) into intricate silica cell walls, called frustules. These diatom frustules are formed under ambient conditions and consist of hydrated silica with specific 3D morphologies and micro-meso or macroporosity. A remarkable characteristic of diatoms is their ability to bioaccumulate soluble titanium from cell culture medium and incorporate them into their nanostructured silica cell wall. Controlled cultivation of the diatom Pinnularia sp. on soluble titanium in a batch process resulted in the biological immobilisation of titanium dioxide in the porous 3D architecture of the frustules. Six different titanium sources are tested. The silica-titania frustules were isolated by treating the harvested Pinnularia cells with nitric acid (65%) or by high temperature treatment. Thermal annealing converted the amorphous titania into crystalline titania. The produced silica-titania material is evaluated towards photocatalytic activity for acetaldehyde (C2H4O) abatement. Frustules cultivated with TiBaldH showed the highest photocatalytic performance. Comparison of the photocatalytic activity with P25 reveals that P25 has a 4 fold higher photocatalytic activity, but when photocatalytic activity is normalized for titania content, the frustules show double activity. Further material characterization (morphology, crystallinity, surface area and elemental distribution) of the TiBaldH silica-titania frustules provides additional insight into their structure-activity relationship. These natural biosilicatitania materials have excellent properties for photocatalytic purposes, including high surface area (108 m(2) g(-1)) and good porosity, and show reliable immobilization of TiO2 in the ordered structure of the diatom frustule. | ||||
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| Publisher | Royal Society of Chemistry | Place of Publication | Cambridge | Editor | |
| Language | Wos | 000385257900011 | Publication Date | 2016-07-21 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2051-8153; 2051-8161 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.047 | Times cited | 7 | Open Access | |
| Notes | ; ; | Approved | Most recent IF: 6.047 | ||
| Call Number | UA @ lucian @ c:irua:144751 | Serial | 4644 | ||
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| Author | Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D.; Volety, K.; Huyberechts, G.; Paul, J. | ||||
| Title | High throughput first-principles calculations of bixbyite oxides for TCO applications | Type | A1 Journal article | ||
| Year | 2014 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 16 | Issue | 33 | Pages | 17724-17733 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract |
We present a high-throughput computing scheme based on density functional theory (DFT) to generate a class of oxides and screen them with the aim of identifying those that might be electronically appropriate for transparent conducting oxide (TCO) applications. The screening criteria used are a minimum band gap to ensure sufficient transparency, a band edge alignment consistent with easy n- or p-type dopability, and a minimum thermodynamic phase stability to be experimentally synthesizable. Following this scheme we screened 23 binary and 1518 ternary bixbyite oxides in order to identify promising candidates, which can then be a subject of an in-depth study. The results for the known TCOs are in good agreement with the reported data in the literature. We suggest a list of several new potential TCOs, including both n- and p-type compounds. | ||||
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| Publisher | Place of Publication | Cambridge | Editor | ||
| Language | Wos | 000341064800041 | Publication Date | 2014-07-07 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1463-9076;1463-9084; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.123 | Times cited | 23 | Open Access | |
| Notes | ; We gratefully acknowledge financial support from the IWT-Vlaanderen through the ISIMADE project (IWT-n 080023), the FWO-Vlaanderen through project G.0150.13 and a GOA fund from the University of Antwerp. This work was carried out using the HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center VSC, which is funded by the Hercules foundation and the Flemish Government (EWI Department). ; | Approved | Most recent IF: 4.123; 2014 IF: 4.493 | ||
| Call Number | UA @ lucian @ c:irua:118263 | Serial | 1469 | ||
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| Author | Annys, A.; Jannis, D.; Verbeeck, J. | ||||
| Title | Core-loss EELS dataset and neural networks for element identification | Type | Dataset | ||
| Year | 2023 | Publication | Abbreviated Journal | ||
| Volume | Issue | Pages | |||
| Keywords | Dataset; Electron microscopy for materials research (EMAT) | ||||
| Abstract |
We present a large dataset containing simulated core-loss electron energy loss spectroscopy (EELS) spectra with the elemental content as ground-truth labels. Additionally we present some neural networks trained on this data for element identification. The simulated dataset contains zero padded core-loss spectra from 0 to 3072 eV, which represents 107 core-loss edges through all 80 elements from Be up to Bi. The core-loss edges are calculated from the generalised oscillator strength (GOS) database presented by Zhang et al.[1] Generic fine structures using lifetime broadened peaks are used to imitate fine structure due to solid-state effects in experimental spectra. Generic low-loss regions are used to imitate the effect of multiple scattering. Each spectrum contains at least one edge of a given query element and possibly additional edges depending on samples drawn from The Materials Project [2]. The dataset contains for each of the 80 elements: 7000 training spectra, 1500 test spectra, 600 validation spectra and 100 spectra representing only the query element. This results in a total 736 000 labeled spectra. Code on how to – read the simulated data – transform HDF5 format to TFRecord format – train and evaluate neural networks using the simulated data – use the trained networks for automated element identification is available on GitHub at arnoannys/EELS_ID A full report on the simulation of the dataset and the training and evaluation of the neural networks can be found at: Annys, A., Jannis, D. & Verbeeck, J. Deep learning for automated materials characterisation in core-loss electron energy loss spectroscopy. Sci Rep 13, 13724 (2023). https://doi.org/10.1038/s41598-023-40943-7 [1] Zezhong Zhang, Ivan Lobato, Daen Jannis, Johan Verbeeck, Sandra Van Aert, & Peter Nellist. (2023). Generalised oscillator strength for core-shell electron excitation by fast electrons based on Dirac solutions (1.0) [Data set]. Zenodo. https://doi.org/10.5281/zenodo.7729585 [2] Anubhav Jain, Shyue Ping Ong, Geoffroy Hautier, Wei Chen, William Davidson Richards, Stephen Dacek, Shreyas Cholia, Dan Gunter, David Skinner, Gerbrand Ceder, Kristin A. Persson; Commentary: The Materials Project: A materials genome approach to accelerating materials innovation. APL Mater 1 July 2013; 1 (1): 011002. [https://doi.org/10.1063/1.4812323](https://doi.org/10.1063/1.4812323) | ||||
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| Language | Wos | Publication Date | |||
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| Series Volume | Series Issue | Edition | |||
| ISSN | ISBN | Additional Links | UA library record | ||
| Impact Factor | Times cited | Open Access | |||
| Notes | Approved | Most recent IF: NA | |||
| Call Number | UA @ admin @ c:irua:203391 | Serial | 9015 | ||
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| Author | Galván Moya, J.E.; Peeters, F.M. | ||||
| Title | Ginzburg-Landau theory of the zigzag transition in quasi-one-dimensional classical Wigner crystals | Type | A1 Journal article | ||
| Year | 2011 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
| Volume | 84 | Issue | 13 | Pages | 134106,1-134106,10 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract |
We present a mean-field description of the zigzag phase transition of a quasi-one-dimensional system of strongly interacting particles, with interaction potential r−ne−r/λ, that are confined by a power-law potential (yα). The parameters of the resulting one-dimensional Ginzburg-Landau theory are determined analytically for different values of α and n. Close to the transition point for the zigzag phase transition, the scaling behavior of the order parameter is determined. For α=2, the zigzag transition from a single to a double chain is of second order, while for α>2, the one-chain configuration is always unstable and, for α<2, the one-chain ordered state becomes unstable at a certain critical density, resulting in jumps of single particles out of the chain. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000296289500004 | Publication Date | 2011-10-18 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 16 | Open Access | |
| Notes | ; This work was supported by the Flemish Science Foundation (FWO-Vl). ; | Approved | Most recent IF: 3.836; 2011 IF: 3.691 | ||
| Call Number | UA @ lucian @ c:irua:93583 | Serial | 1345 | ||
| Permanent link to this record | |||||
| Author | Heyne, M.H.; de Marneffe, J.-F.; Delabie, A.; Caymax, M.; Neyts, E.C.; Radu, I.; Huyghebaert, C.; De Gendt, S. | ||||
| Title | Two-dimensional WS2 nanoribbon deposition by conversion of pre-patterned amorphous silicon | Type | A1 Journal article | ||
| Year | 2017 | Publication | Nanotechnology | Abbreviated Journal | Nanotechnology |
| Volume | 28 | Issue | 28 | Pages | 04LT01 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract |
We present a method for area selective deposition of 2D WS2 nanoribbons with tunable thickness on a dielectric substrate. The process is based on a complete conversion of a prepatterned, H-terminated Si layer to metallic W by WF6, followed by in situ sulfidation by H2S. The reaction process, performed at 450 degrees C, yields nanoribbons with lateral dimension down to 20 nm and with random basal plane orientation. The thickness of the nanoribbons is accurately controlled by the thickness of the pre-deposited Si layer. Upon rapid thermal annealing at 900 degrees C under inert gas, the WS2 basal planes align parallel to the substrate. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Bristol | Editor | ||
| Language | Wos | 000391445100001 | Publication Date | 2016-12-15 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0957-4484 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.44 | Times cited | 13 | Open Access | OpenAccess |
| Notes | Approved | Most recent IF: 3.44 | |||
| Call Number | UA @ lucian @ c:irua:140382 | Serial | 4471 | ||
| Permanent link to this record | |||||
| Author | Bekaert, J.; Vercauteren, S.; Aperis, A.; Komendová, L.; Prozorov, R.; Partoens, B.; Milošević, M.V. | ||||
| Title | Anisotropic type-I superconductivity and anomalous superfluid density in OsB2 | Type | A1 Journal article | ||
| Year | 2016 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
| Volume | 94 | Issue | 94 | Pages | 144506 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract |
We present a microscopic study of superconductivity in OsB2 , and discuss the origin and characteristic length scales of the superconducting state. From first-principles we show that OsB2 is characterized by three different Fermi sheets, and we prove that this fermiology complies with recent quantum-oscillation experiments. Using the found microscopic properties, and experimental data from the literature, we employ Ginzburg-Landau relations to reveal that OsB2 is a distinctly type-I superconductor with a very low Ginzburg-Landau parameter κ—a rare property among compound materials. We show that the found coherence length and penetration depth corroborate the measured thermodynamic critical field. Moreover, our calculation of the superconducting gap structure using anisotropic Eliashberg theory and ab initio calculated electron-phonon interaction as input reveals a single but anisotropic gap. The calculated gap spectrum is shown to give an excellent account for the unconventional behavior of the superfluid density of OsB2 measured in experiments as a function of temperature. This reveals that gap anisotropy can explain such behavior, observed in several compounds, which was previously attributed solely to a two-gap nature of superconductivity. |
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| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000385622500009 | Publication Date | 2016-10-12 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 19 | Open Access | |
| Notes | Fonds Wetenschappelijk Onderzoek; European Cooperation in Science and Technology, MP1201 ; Vetenskapsrådet; | Approved | Most recent IF: 3.836 | ||
| Call Number | CMT @ cmt @ c:irua:139020 | Serial | 4338 | ||
| Permanent link to this record | |||||
| Author | Betouras, J.J.; Ivanov, V.A.; Peeters, F.M. | ||||
| Title | Ginzburg-Landau theory and effects of pressure on a two-band superconductor : application to MgB2 | Type | A1 Journal article | ||
| Year | 2003 | Publication | European physical journal : B : condensed matter and complex systems | Abbreviated Journal | Eur Phys J B |
| Volume | 31 | Issue | 3 | Pages | 349-354 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract |
We present a model of pressure effects of a two-band superconductor based on a Ginzburg-Landau free energy with two order parameters. The parameters of the theory are pressure as well as temperature dependent. New pressure effects emerge as a result of the competition between the two bands. The theory then is applied to MgB2. We identify two possible scenaria regarding the fate of the two Q subbands under pressure, depending on whether or not both subbands are above the Fermi energy at ambient pressure. The splitting of the two subbands is probably caused by the E-2g, distortion. If only one subband is above the Fermi energy at ambient pressure (scenario I), application of pressure diminishes the splitting and it is possible that the lower subband participates in the superconductivity. The corresponding crossover pressure and Gruneisen parameter are estimated. In the second scenario both bands start above the Fermi energy and they move below it, either by pressure or via the substitution of Mg by Al. In both scenaria, the possibility of electronical topological transition is emphasized. Experimental signatures of both scenaria are presented and existing experiments are discussed in the light of the different physical pictures. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Berlin | Editor | ||
| Language | Wos | 000181614300008 | Publication Date | 2004-03-20 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1434-6028;1434-6036; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.461 | Times cited | 10 | Open Access | |
| Notes | Approved | Most recent IF: 1.461; 2003 IF: 1.457 | |||
| Call Number | UA @ lucian @ c:irua:94859 | Serial | 1343 | ||
| Permanent link to this record | |||||
| Author | Pasquini, L.; Sacchi, M.; Brighi, M.; Boelsma, C.; Bals, S.; Perkisas, T.; Dam, B. | ||||
| Title | Hydride destabilization in core-shell nanoparticles | Type | A1 Journal article | ||
| Year | 2014 | Publication | International journal of hydrogen energy | Abbreviated Journal | Int J Hydrogen Energ |
| Volume | 39 | Issue | 5 | Pages | 2115-2123 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
| Abstract |
We present a model that describes the effect of elastic constraint on the thermodynamics of hydrogen absorption and desorption in biphasic core-shell nanoparticles, where the core is a hydride forming metal. In particular, the change of the hydride formation enthalpy and of the equilibrium pressure for the metal/hydride transformation are described as a function of nanoparticles radius, shell thickness, and elastic properties of both core and shell. To test the model, the hydrogen sorption isotherms of Mg-MgO core-shell nanoparticles, synthesized by inert gas condensation, were measured by means of optical hydrogenography. The model's predictions are in good agreement with the experimentally determined plateau pressure of hydrogen absorption. The features that a core-shell systems should exhibit in view of practical hydrogen storage applications are discussed with reference to the model and the experimental results. Copyright (C) 2013, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Oxford | Editor | ||
| Language | Wos | 000331344800022 | Publication Date | 2014-01-04 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0360-3199; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.582 | Times cited | 32 | Open Access | Not_Open_Access |
| Notes | COST Action MP1103 | Approved | Most recent IF: 3.582; 2014 IF: 3.313 | ||
| Call Number | UA @ lucian @ c:irua:115785 | Serial | 1528 | ||
| Permanent link to this record | |||||
| Author | Sébilleau, D.; Natoli, C.; Gavaza, G.M.; Zhao, H.; da Pieve, F.; Hatada, K. | ||||
| Title | MsSpec-1.0 : a multiple scattering package for electron spectroscopies in material science | Type | A1 Journal article | ||
| Year | 2011 | Publication | Computer physics communications | Abbreviated Journal | Comput Phys Commun |
| Volume | 182 | Issue | 12 | Pages | 2567-2579 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract |
We present a multiple scattering package to calculate the cross-section of various spectroscopies namely photoelectron diffraction (PED), Auger electron diffraction (AED), X-ray absorption (XAS), low-energy electron diffraction (LEED) and Auger photoelectron coincidence spectroscopy (APECS). This package is composed of three main codes, computing respectively the cluster, the potential and the cross-section. In the latter case, in order to cover a range of energies as wide as possible, three different algorithms are provided to perform the multiple scattering calculation: full matrix inversion, series expansion or correlation expansion of the multiple scattering matrix. Numerous other small Fortran codes or bash/csh shell scripts are also provided to perform specific tasks. The cross-section code is built by the user from a library of subroutines using a makefile. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Amsterdam | Editor | ||
| Language | Wos | 000295769700014 | Publication Date | 2011-07-28 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0010-4655; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.936 | Times cited | 6 | Open Access | |
| Notes | Approved | Most recent IF: 3.936; 2011 IF: 3.268 | |||
| Call Number | UA @ lucian @ c:irua:93288 | Serial | 2208 | ||
| Permanent link to this record | |||||
| Author | Malladi, S.K.; Xu, Q.; van Huis, M.A.; Tichelaar, F.D.; Batenburg, K.J.; Yucelen, E.; Dubiel, B.; Czyrska-Filemonowicz, A.; Zandbergen, H.W. | ||||
| Title | Real-time atomic scale imaging of nanostructural evolution in aluminum alloys | Type | A1 Journal article | ||
| Year | 2014 | Publication | Nano Letters | Abbreviated Journal | Nano Lett |
| Volume | 14 | Issue | 1 | Pages | 384-389 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Vision lab | ||||
| Abstract |
We present a new approach to study the three-dimensional compositional and structural evolution of metal alloys during heat treatments such as commonly used for improving overall material properties. It relies on in situ heating in a high-resolution scanning transmission electron microscope (STEM). The approach is demonstrated using a commercial Al alloy AA2024 at 100-240 degrees C, showing in unparalleled detail where and how precipitates nucleate, grow,or dissolve. The observed size evolution of individual precipitates enables a separation between nucleation and growth phenomena, necessary for the development of refined growth models. We conclude that the in situ heating STEM approach opens a route to a much faster determination of the interplay between local compositions, heat treatments, microstructure, and mechanical properties of new alloys. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Washington | Editor | ||
| Language | Wos | 000329586700061 | Publication Date | 2013-12-13 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1530-6984;1530-6992; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 12.712 | Times cited | 12 | Open Access | |
| Notes | Approved | Most recent IF: 12.712; 2014 IF: 13.592 | |||
| Call Number | UA @ lucian @ c:irua:114789 | Serial | 2833 | ||
| Permanent link to this record | |||||
| Author | Müller, K.; Schowalter, M.; Jansen, J.; Tsuda, K.; Titantah, J.; Lamoen, D.; Rosenauer, A. | ||||
| Title | Refinement of the 200 structure factor for GaAs using parallel and convergent beam electron nanodiffraction data | Type | A1 Journal article | ||
| Year | 2009 | Publication | Ultramicroscopy | Abbreviated Journal | Ultramicroscopy |
| Volume | 109 | Issue | 7 | Pages | 802-814 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract |
We present a new method to measure structure factors from electron spot diffraction patterns recorded under almost parallel illumination in transmission electron microscopes. Bloch wave refinement routines have been developed to refine the crystal thickness, its orientation and structure factors by comparison of experimentally recorded and calculated intensities. Our method requires a modicum of computational effort, making it suitable for contemporary personal computers. Frozen lattice and Bloch wave simulations of GaAs diffraction patterns are used to derive optimised experimental conditions. Systematic errors are estimated from the application of the method to simulated diffraction patterns and rules for the recognition of physically reasonable initial refinement conditions are derived. The method is applied to the measurement of the 200 structure factor for GaAs. We found that the influence of inelastically scattered electrons is negligible. Additionally, we measured the 200 structure factor from zero loss filtered two-dimensional convergent beam electron diffraction patterns. The precision of both methods is found to be comparable and the results agree well with each other. A deviation of more than 20% from isolated atom scattering data is observed, whereas close agreement is found with structure factors obtained from density functional theory [A. Rosenauer, M. Schowalter, F. Glas, D. Lamoen, Phys. Rev. B 72 (2005), 085326-1], which account for the redistribution of electrons due to chemical bonding via modified atomic scattering amplitudes. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Amsterdam | Editor | ||
| Language | Wos | 000266787900005 | Publication Date | 2009-03-23 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0304-3991; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.843 | Times cited | 8 | Open Access | |
| Notes | Fwo; G.0425.05; Esteem; Ant 200611271505 | Approved | Most recent IF: 2.843; 2009 IF: 2.067 | ||
| Call Number | UA @ lucian @ c:irua:77361 | Serial | 2856 | ||
| Permanent link to this record | |||||
| Author | Van Eynde, E.; Tytgat, T.; Smits, M.; Verbruggen, S.W.; Hauchecorne, B.; Lenaerts, S. | ||||
| Title | Biotemplated diatom silica-titania materials for air purification | Type | A1 Journal article | ||
| Year | 2013 | Publication | Photochemical & photobiological sciences | Abbreviated Journal | Photoch Photobio Sci |
| Volume | 12 | Issue | 4 | Pages | 690-695 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) | ||||
| Abstract |
We present a novel manufacture route for silicatitania photocatalysts using the diatom microalga Pinnularia sp. Diatoms self-assemble into porous silica cell walls, called frustules, with periodic micro-, meso- and macroscale features. This unique hierarchical porous structure of the diatom frustule is used as a biotemplate to incorporate titania by a solgel methodology. Important material characteristics of the modified diatom frustules under study are morphology, crystallinity, surface area, pore size and optical properties. The produced biosilicatitania material is evaluated towards photocatalytic activity for NOx abatement under UV radiation. This research is the first step to obtain sustainable, well-immobilised silicatitania photocatalysts using diatoms. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000316572500016 | Publication Date | 2012-10-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1474-905x; 1474-9092 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.344 | Times cited | 18 | Open Access | |
| Notes | ; ; | Approved | Most recent IF: 2.344; 2013 IF: 2.939 | ||
| Call Number | UA @ admin @ c:irua:106625 | Serial | 5930 | ||
| Permanent link to this record | |||||
| Author | Mijin, S.D.; Baum, A.; Bekaert, J.; Solajic, A.; Pesic, J.; Liu, Y.; He, G.; Milošević, M.V.; Petrovic, C.; Popovic, Z., V; Hackl, R.; Lazarevic, N. | ||||
| Title | Probing charge density wave phases and the Mott transition in 1T-TaS₂I by inelastic light scattering | Type | A1 Journal article | ||
| Year | 2021 | Publication | Physical Review B | Abbreviated Journal | Phys Rev B |
| Volume | 103 | Issue | 24 | Pages | 245133 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract |
We present a polarization-resolved, high-resolution Raman scattering study of the three consecutive charge density wave (CDW) regimes in 1T-TaS2 single crystals, supported by ab initio calculations. Our analysis of the spectra within the low-temperature commensurate (C-CDW) regime shows P (3) over bar symmetry of the system, thus excluding the previously proposed triclinic stacking of the “star-of-David” structure, and promoting trigonal or hexagonal stacking instead. The spectra of the high-temperature incommensurate (IC-CDW) phase directly project the phonon density of states due to the breaking of the translational invariance, supplemented by sizable electron-phonon coupling. Between 200 and 352 K, our Raman spectra show contributions from both the IC-CDW and the C-CDW phases, indicating their coexistence in the so-called nearly commensurate (NC-CDW) phase. The temperature dependence of the symmetry-resolved Raman conductivity indicates the stepwise reduction of the density of states in the CDW phases, followed by a Mott transition within the C-CDW phase. We determine the size of the Mott gap to be Omega(gap) approximate to 170-190 meV, and track its temperature dependence. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000664450500002 | Publication Date | 2021-06-22 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2469-9969; 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 4 | Open Access | OpenAccess |
| Notes | Approved | Most recent IF: 3.836 | |||
| Call Number | UA @ admin @ c:irua:179664 | Serial | 7015 | ||
| Permanent link to this record | |||||
| Author | De wael, A.; De Backer, A.; Van Aert, S. | ||||
| Title | Hidden Markov model for atom-counting from sequential ADF STEM images: Methodology, possibilities and limitations | Type | A1 Journal article | ||
| Year | 2020 | Publication | Ultramicroscopy | Abbreviated Journal | Ultramicroscopy |
| Volume | 219 | Issue | Pages | 113131 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract |
We present a quantitative method which allows us to reliably measure dynamic changes in the atomic structure of monatomic crystalline nanomaterials from a time series of atomic resolution annular dark field scanning transmission electron microscopy images. The approach is based on the so-called hidden Markov model and estimates the number of atoms in each atomic column of the nanomaterial in each frame of the time series. We discuss the origin of the improved performance for time series atom-counting as compared to the current state-of-the-art atom-counting procedures, and show that the so-called transition probabilities that describe the probability for an atomic column to lose or gain one or more atoms from frame to frame are particularly important. Using these transition probabilities, we show that the method can also be used to estimate the probability and cross section related to structural changes. Furthermore, we explore the possibilities for applying the method to time series recorded under variable environmental conditions. The method is shown to be promising for a reliable quantitative analysis of dynamic processes such as surface diffusion, adatom dynamics, beam effects, or in situ experiments. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000594770500003 | Publication Date | 2020-10-03 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0304-3991 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.2 | Times cited | Open Access | OpenAccess | |
| Notes | This project has received funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (Grant Agreement No. 770887 and No. 823717 ESTEEM3). The authors acknowledge financial support from the Research Foundation Flanders (FWO, Belgium) through grants to A.D.w. and A.D.B. and projects G.0502.18N and EOS 30489208. | Approved | Most recent IF: 2.2; 2020 IF: 2.843 | ||
| Call Number | EMAT @ emat @c:irua:172449 | Serial | 6417 | ||
| Permanent link to this record | |||||
| Author | La Porta, A.; Sanchez-Iglesias, A.; Altantzis, T.; Bals, S.; Grzelczak, M.; Liz-Marzan, L.M. | ||||
| Title | Multifunctional self-assembled composite colloids and their application to SERS detection | Type | A1 Journal article | ||
| Year | 2015 | Publication | Nanoscale | Abbreviated Journal | Nanoscale |
| Volume | 7 | Issue | 7 | Pages | 10377-10381 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
| Abstract |
We present a simple method for the co-encapsulation of gold nanostars and iron-oxide nanoparticles into hybrid colloidal composites that are highly responsive to both light and external magnetic fields. Self-assembly was driven by hydrophobic interactions between polystyrene capped gold nanostars and iron oxide nanocrystals stabilized with oleic acid, upon addition of water. A block copolymer was then used to encapsulate the resulting spherical colloidal particle clusters, which thereby became hydrophilic. Electron microscopy analysis unequivocally shows that each composite particle comprises a single Au nanostar surrounded by a few hundreds of iron oxide nanocrystals. We demonstrate that this hybrid colloidal system can be used as an efficient substrate for surface enhanced Raman scattering, using common dyes as model molecular probes. The co-encapsulation of iron oxide nanoparticles renders the system magnetically responsive, so that application of an external magnetic field leads to particle accumulation and limits of detection are in the nM range. | ||||
| Address | A1 Article; Electron microscopy for materials research (EMAT); | ||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | English | Wos | 000355987300010 | Publication Date | 2015-04-22 |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2040-3364;2040-3372; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 7.367 | Times cited | 51 | Open Access | OpenAccess |
| Notes | 267867 Plasmaquo; 335078 Colouratom; 262348 Esmi; ECAS_Sara; (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot); | Approved | Most recent IF: 7.367; 2015 IF: 7.394 | ||
| Call Number | c:irua:127003 | Serial | 3940 | ||
| Permanent link to this record | |||||
| Author | Casavola, M.; van Huis, M.A.; Bals, S.; Lambert, K.; Hens, Z.; Vanmaekelbergh, D. | ||||
| Title | Anisotropic cation exchange in PbSe/CdSe core/shell nanocrystals of different geometry | Type | A1 Journal article | ||
| Year | 2012 | Publication | Chemistry of materials | Abbreviated Journal | Chem Mater |
| Volume | 24 | Issue | 2 | Pages | 294-302 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract |
We present a study of Cd2+-for-Pb2+ exchange in PbSe nanocrystals (NCs) with cube, star, and rod shapes. Prolonged temperature-activated cation exchange results in PbSe/CdSe heterostructured nanocrystals (HNCs) that preserve their specific overall shape, whereas the PbSe core is strongly faceted with dominance of {111} facets. Hence, cation exchange proceeds while the Se anion lattice is preserved, and well-defined {111}/{111} PbSe/CdSe interfaces develop. Interestingly, by quenching the reaction at different stages of the cation exchange new structures have been isolated, such as coreshell nanorods, CdSe rods that contain one or two separated PbSe dots and fully zinc blende CdSe nanorods. The crystallographically anisotropic cation exchange has been characterized by a combined HRTEM/HAADF-STEM study of heterointerface evolution over reaction time and temperature. Strikingly, Pb and Cd are only intermixed at the PbSe/CdSe interface. We propose a plausible model for the cation exchange based on a layer-by-layer replacement of Pb2+ by Cd2+ enabled by a vacancy-assisted cation migration mechanism. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000299367500008 | Publication Date | 2011-11-17 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0897-4756;1520-5002; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 9.466 | Times cited | 136 | Open Access | |
| Notes | Esteem 026019 | Approved | Most recent IF: 9.466; 2012 IF: 8.238 | ||
| Call Number | UA @ lucian @ c:irua:94211 | Serial | 124 | ||
| Permanent link to this record | |||||
| Author | Peters, J.L.; van den Bos, K.H.W.; Van Aert, S.; Goris, B.; Bals, S.; Vanmaekelbergh, D. | ||||
| Title | Ligand-Induced Shape Transformation of PbSe Nanocrystals | Type | A1 Journal article | ||
| Year | 2017 | Publication | Chemistry of materials | Abbreviated Journal | Chem Mater |
| Volume | 29 | Issue | 29 | Pages | 4122-4128 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract |
We present a study of the relation between the surface chemistry and nanocrystal shape of PbSe nanocrystals with a variable Pb-to-Se stoichiometry and density of oleate ligands. The oleate ligand density and binding configuration are monitored by nuclear magnetic resonance and Fourier transform infrared absorbance spectroscopy, allowing us to quantify the number of surface-attached ligands per NC and the nature of the surface−Pb−oleate configuration. The three-dimensional shape of the PbSe nanocrystals is obtained from high-angle annular dark field scanning transmission electron microscopy combined with an atom counting method. We show that the enhanced oleate capping results in a stabilization and extension of the {111} facets, and a crystal shape transformation from a truncated nanocube to a truncated octahedron. | ||||
| Address | |||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000401221700034 | Publication Date | 2017-05-09 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0897-4756 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 9.466 | Times cited | 45 | Open Access | OpenAccess |
| Notes | D.V. acknowledges the European Research Council, ERC advanced grant, Project 692691-First Step, for financial support. We also acknowledge the Dutch FOM programme “Designing Dirac carriers in honeycomb semiconductor superlattices” (FOM Program 152) for financial support. The authors gratefully acknowledge funding from the Research Foundation Flanders (G.036915, G.037413, and funding of a Ph.D. research grant to K.H.W.v.d.B. and a postdoctoral grant to B.G.). S.B. acknowledges the European Research Council, ERC Grant 335078-Colouratom. (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); ECAS_Sara | Approved | Most recent IF: 9.466 | ||
| Call Number | EMAT @ emat @ c:irua:143750 c:irua:142983UA @ admin @ c:irua:143750 | Serial | 4571 | ||
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| Author | da Costa, D.R.; Chaves, A.; Zarenia, M.; Pereira, J.M.; Farias, G.A.; Peeters, F.M. | ||||
| Title | Geometry and edge effects on the energy levels of graphene quantum rings : a comparison between tight-binding and simplified Dirac models | Type | A1 Journal article | ||
| Year | 2014 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
| Volume | 89 | Issue | 7 | Pages | 075418-12 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract |
We present a systematic study of the energy spectra of graphene quantum rings having different geometries and edge types in the presence of a perpendicular magnetic field. Results are obtained within the tight-binding (TB) and Dirac models and we discuss which features of the former can be recovered by using the approximations imposed by the latter. Energy levels of graphene quantum rings obtained by diagonalizing the TB Hamiltonian are demonstrated to be strongly dependent on the rings geometry and the microscopical structure of the edges. This makes it difficult to recover those spectra by the existing theories that are based on the continuum (Dirac) model. Nevertheless, our results show that both approaches (i.e., TB and Dirac model) may provide similar results, but only for very specific combinations of ring geometry and edge types. The results obtained by a simplified model describing an infinitely thin circular Dirac ring show good agreement with those obtained for hexagonal and rhombus armchair graphene rings within the TB model. Moreover, we show that the energy levels of a circular quantum ring with an infinite mass boundary condition obtained within the Dirac model agree with those for a ring defined by a ring-shaped staggered potential obtained within the TB model. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000332390000009 | Publication Date | 2014-02-18 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 56 | Open Access | |
| Notes | ; This work was financially supported by CNPq, under Contract NanoBioEstruturas 555183/2005-0, PRONEX/FUNCAP, CAPES Foundation under the process number BEX 7178/13-1, the Bilateral programme between CNPq and the Flemish Science Foundation (FWO-Vl), and the Brazilian Program Science Without Borders (CsF). ; | Approved | Most recent IF: 3.836; 2014 IF: 3.736 | ||
| Call Number | UA @ lucian @ c:irua:115823 | Serial | 1328 | ||
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| Author | Zhao, C.X.; Xu, W.; Dong, H.M.; Yu, Y.; Qin, H.; Peeters, F.M. | ||||
| Title | Enhancement of plasmon-photon coupling in grating coupled graphene inside a Fabry-Perot cavity | Type | A1 Journal article | ||
| Year | 2018 | Publication | Solid state communications | Abbreviated Journal | Solid State Commun |
| Volume | 280 | Issue | 280 | Pages | 45-49 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract |
We present a theoretical investigation of the plasmon-polariton modes in grating coupled graphene inside a Fabry-Perot cavity. The cavity or photon modes of the device are determined by the Finite Difference Time Domain (FDTD) simulations and the corresponding plasmon-polariton modes are obtained by applying a many-body self-consistent field theory. We find that in such a device structure, the electric field strength of the incident electromagnetic (EM) field can be significantly enhanced near the edges of the grating strips. Thus, the strong coupling between the EM field and the plasmons in graphene can be achieved and the features of the plasmon-polariton oscillations in the structure can be observed. It is found that the frequencies of the plasmon-polariton modes are in the terahertz (THz) bandwidth and depend sensitively on electron density which can be tuned by applying a gate voltage. Moreover, the coupling between the cavity photons and the plasmons in graphene can be further enhanced by increasing the filling factor of the device. This work can help us to gain an in-depth understanding of the THz plasmonic properties of graphene-based structures. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | New York, N.Y. | Editor | ||
| Language | Wos | 000439059600008 | Publication Date | 2018-06-18 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0038-1098 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.554 | Times cited | 1 | Open Access | |
| Notes | ; This work is supported by the National Natural Science Foundation of China (Grand No. 11604192 and Grant No. 11574319); the Center of Science and Technology of Hefei Academy of Science; the Ministry of Science and Technology of China (Grant No. 2011YQ130018); Department of Science and Technology of Yunnan Province; Chinese Academy of Sciences. ; | Approved | Most recent IF: 1.554 | ||
| Call Number | UA @ lucian @ c:irua:152369UA @ admin @ c:irua:152369 | Serial | 5024 | ||
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| Author | Dong, H.M.; Xu, W.; Peeters, F.M. | ||||
| Title | High-field transport properties of graphene | Type | A1 Journal article | ||
| Year | 2011 | Publication | Journal of applied physics | Abbreviated Journal | J Appl Phys |
| Volume | 110 | Issue | 6 | Pages | 063704,1-063704,6 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract |
We present a theoretical investigation on the transport properties of graphene in the presence of high dc driving fields. Considering electron interactions with impurities and acoustic and optical phonons in graphene, we employ the momentum- and energy-balance equations derived from the Boltzmann equation to self-consistently evaluate the drift velocity and temperature of electrons in graphene in the linear and nonlinear response regimes. We find that the current-voltage relation exhibits distinctly nonlinear behavior, especially in the high electric field regime. Under the action of high-fields the large source-drain (sd) current density can be achieved and the current saturation in graphene is incomplete with increasing the sd voltage Vsd up to 3 V. Moreover, for high fields, Vsd>0.1 V, the heating of electrons in graphene occurs. It is shown that the sd current and electron temperature are sensitive to electron density and lattice temperature in the graphene device. This study is relevant to the application of graphene as high-field nano-electronic devices such as graphene field-effect transistors. | ||||
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| Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
| Language | Wos | 000295619300059 | Publication Date | 2011-09-19 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-8979; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.068 | Times cited | 17 | Open Access | |
| Notes | ; This work was supported by the National Natural Science Foundation of China (Grant No. 10974206) and the Department of Science and Technology of Yunnan Province. ; | Approved | Most recent IF: 2.068; 2011 IF: 2.168 | ||
| Call Number | UA @ lucian @ c:irua:93614 | Serial | 1433 | ||
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| Author | Ball, J.M.; Schryvers, D. | ||||
| Title | The analysis of macrotwins in NiAl martensite | Type | A1 Journal article | ||
| Year | 2003 | Publication | Journal de physique: 4 T2 – 10th International Conference on Martensitic Transformations, JUN 10-14, 2002, ESPOO, FINLAND | Abbreviated Journal | J Phys Iv |
| Volume | 112 | Issue | Part 1 | Pages | 159-162 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract |
We present a theoretical study of macrotwins arising in cubic to tetragonal martensitic transformations. The results help to explain some features of such macrotwins observed in Ni65Al35. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Les Ulis | Editor | ||
| Language | Wos | 000186503200024 | Publication Date | 2008-08-19 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 1155-4339; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | 11 | Open Access | ||
| Notes | Approved | Most recent IF: NA | |||
| Call Number | UA @ lucian @ c:irua:103275 | Serial | 3569 | ||
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