Records |
Author |
Milovanović, S.P.; Peeters, F.M. |
Title |
Strained graphene structures : from valleytronics to pressure sensing |
Type |
P1 Proceeding |
Year |
2018 |
Publication |
Nanostructured Materials For The Detection Of Cbrn |
Abbreviated Journal |
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Volume |
|
Issue |
|
Pages |
3-17
T2 - NATO Advanced Research Workshop on Nanos |
Keywords |
P1 Proceeding; Pharmacology. Therapy; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
Due to its strong bonds graphene can stretch up to 25% of its original size without breaking. Furthermore, mechanical deformations lead to the generation of pseudo-magnetic fields (PMF) that can exceed 300 T. The generated PMF has opposite direction for electrons originating from different valleys. We show that valley-polarized currents can be generated by local straining of multi-terminal graphene devices. The pseudo-magnetic field created by a Gaussian-like deformation allows electrons from only one valley to transmit and a current of electrons from a single valley is generated at the opposite side of the locally strained region. Furthermore, applying a pressure difference between the two sides of a graphene membrane causes it to bend/bulge resulting in a resistance change. We find that the resistance changes linearly with pressure for bubbles of small radius while the response becomes non-linear for bubbles that stretch almost to the edges of the sample. This is explained as due to the strong interference of propagating electronic modes inside the bubble. Our calculations show that high gauge factors can be obtained in this way which makes graphene a good candidate for pressure sensing. |
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Corporate Author |
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Thesis |
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Wos |
000477758900001 |
Publication Date |
2018-07-11 |
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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 ![sorted by Edition field, ascending order (up)](img/sort_asc.gif) |
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ISSN |
978-94-024-1306-9; 978-94-024-1304-5; 978-94-024-1303-8; 978-94-024-1303-8 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
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Times cited |
6 |
Open Access |
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Notes |
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Approved |
no |
Call Number |
UA @ admin @ c:irua:161972 |
Serial |
8583 |
Permanent link to this record |
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Author |
de Araujo, J.L.B.; Munarin, F.F.; Farias, G.A.; Peeters, F.M.; Ferreira, W.P. |
Title |
Structure and reentrant percolation in an inverse patchy colloidal system |
Type |
A1 Journal article |
Year |
2017 |
Publication |
Physical Review E |
Abbreviated Journal |
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Volume |
95 |
Issue |
6 |
Pages |
062606 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Two-dimensional systems of inverse patchy colloids modeled as disks with a central charge and having their surface decorated with oppositely pointlike charged patches are investigated using molecular dynamics simulations. The self-assembly of the patchy colloids leads to diverse ground state configurations ranging from crystalline arrangements of monomers to linear clusters, ramified linear clusters and to percolated configurations. Two structural phase diagrams are constructed: (1) as a function of the net charge and area fraction, and (2) as a function of the net charge and the range of the pair interaction potential. An interesting reentrant percolation transition is obtained as a function of the net charge of the colloids. We identify distinct mechanisms that lead to the percolation transition. |
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Place of Publication |
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Wos |
000404545700005 |
Publication Date |
2017-06-27 |
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 ![sorted by Edition field, ascending order (up)](img/sort_asc.gif) |
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ISSN |
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ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
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Times cited |
5 |
Open Access |
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Notes |
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Approved |
no |
Call Number |
UA @ admin @ c:irua:152628 |
Serial |
8587 |
Permanent link to this record |
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Author |
Sevik, C.; Çakir, D. |
Title |
Tailoring Storage Capacity and Ion Kinetics in Ti2CO2/Graphene Heterostructures by Functionalization of Graphene |
Type |
A1 Journal article |
Year |
2019 |
Publication |
Physical review applied |
Abbreviated Journal |
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Volume |
12 |
Issue |
1 |
Pages |
014001 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Using first-principles calculations, we evaluate the electrochemical performance of heterostructures made up of Ti2CO2 and chemically modified graphene for Li batteries. We find that heteroatom doping and molecule intercalation have a significant impact on the storage capacity and Li migration barrier energies. While N and S doping do not improve the storage capacity, B doping together with molecule interaction make it possible to intercalate two layers of Li, which stick separately to the surface of Ti2CO2 and B-doped graphene. The calculated diffusion-barrier energies (E-diff), which are between 0.3 and 0.4 eV depending on Li concentration, are quite promising for fast charge and discharge rates. Besides, the predicted E-diff as much as 2 eV for the diffusion of the Li atom from the Ti2CO2 surface to the B-doped graphene surface significantly suppresses the interlayer Li migration, which diminishes the charge and discharge rates. The calculated volume and lattice parameter changes indicate that Ti2CO2/graphene hybrid structures exhibit cyclic stability against Li loading and unloading. Consequently, first-principles calculations we perform evidently highlight the favorable effect of molecular intercalation on the capacity improvement of ion batteries. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Wos |
000473312000001 |
Publication Date |
2019-07-01 |
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 ![sorted by Edition field, ascending order (up)](img/sort_asc.gif) |
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ISSN |
2331-7019 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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 |
Call Number |
UA @ admin @ c:irua:193755 |
Serial |
8640 |
Permanent link to this record |
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Author |
Mobaraki, A.; Sevik, C.; Yapicioglu, H.; Cakir, D.; Gulseren, O. |
Title |
Temperature-dependent phonon spectrum of transition metal dichalcogenides calculated from the spectral energy density: Lattice thermal conductivity as an application |
Type |
A1 Journal article |
Year |
2019 |
Publication |
Physical review B |
Abbreviated Journal |
|
Volume |
100 |
Issue |
3 |
Pages |
035402 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Predicting the mechanical and thermal properties of quasi-two-dimensional (2D) transition metal dichalco-genides (TMDs) is an essential task necessary for their implementation in device applications. Although rigorous density-functional-theory-based calculations are able to predict mechanical and electronic properties, mostly they are limited to zero temperature. Classical molecular dynamics facilitates the investigation of temperature-dependent properties, but its performance highly depends on the potential used for defining interactions between the atoms. In this study, we calculated temperature-dependent phonon properties of single-layer TMDs, namely, MoS2, MoSe2, WS2, and WSe2, by utilizing Stillinger-Weber-type potentials with optimized sets of parameters with respect to the first-principles results. The phonon lifetimes and contribution of each phonon mode in thermal conductivities in these monolayer crystals are systematically investigated by means of the spectralenergy-density method based on molecular dynamics simulations. The obtained results from this approach are in good agreement with previously available results from the Green-Kubo method. Moreover, detailed analysis of lattice thermal conductivity, including temperature-dependent mode decomposition through the entire Brillouin zone, shed more light on the thermal properties of these 2D crystals. The LA and TA acoustic branches contribute most to the lattice thermal conductivity, while ZA mode contribution is less because of the quadratic dispersion around the Brillouin zone center, particularly in MoSe2 due to the phonon anharmonicity, evident from the redshift, especially in optical modes, by increasing temperature. For all the considered 2D crystals, the phonon lifetime values are compelled by transition metal atoms, whereas the group velocity spectrum is dictated by chalcogen atoms. Overall, the lattice thermal conductivity is linearly proportional with inverse temperature. |
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Place of Publication |
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Editor |
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Language |
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Wos |
000473536400003 |
Publication Date |
2019-07-02 |
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 ![sorted by Edition field, ascending order (up)](img/sort_asc.gif) |
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ISSN |
2469-9969; 2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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 |
Call Number |
UA @ admin @ c:irua:193764 |
Serial |
8645 |
Permanent link to this record |
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Author |
Sarikurt, S.; Çakir, D.; Keceli, M.; Sevik, C. |
Title |
The influence of surface functionalization on thermal transport and thermoelectric properties of MXene monolayers |
Type |
A1 Journal article |
Year |
2018 |
Publication |
Nanoscale |
Abbreviated Journal |
|
Volume |
10 |
Issue |
18 |
Pages |
8859-8868 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
The newest members of a two-dimensional material family, involving transition metal carbides and nitrides (called MXenes), have garnered increasing attention due to their tunable electronic and thermal properties depending on the chemical composition and functionalization. This flexibility can be exploited to fabricate efficient electrochemical energy storage (batteries) and energy conversion (thermoelectric) devices. In this study, we calculated the Seebeck coefficients and lattice thermal conductivity values of oxygen terminated M2CO2 (where M = Ti, Zr, Hf, Sc) monolayer MXene crystals in two different functionalization configurations (model-II (MD-II) and model-III (MD-III)), using density functional theory and Boltzmann transport theory. We estimated the thermoelectric figure-of-merit, zT, of these materials by two different approaches, as well. First of all, we found that the structural model (i.e. adsorption site of oxygen atom on the surface of MXene) has a paramount impact on the electronic and thermoelectric properties of MXene crystals, which can be exploited to engineer the thermoelectric properties of these materials. The lattice thermal conductivity kappa(l), Seebeck coefficient and zT values may vary by 40% depending on the structural model. The MD-III configuration always has the larger band gap, Seebeck coefficient and zT, and smaller kappa(l) as compared to the MD-II structure due to a larger band gap, highly flat valence band and reduced crystal symmetry in the former. The MD-III configuration of Ti2CO2 and Zr2CO2 has the lowest kappa(l) as compared to the same configuration of Hf2CO2 and Sc2CO2. Among all the considered structures, the MD-II configuration of Hf2CO2 has the highest kappa(l), and Ti2CO2 and Zr2CO2 in the MD-III configuration have the lowest kappa(l). For instance, while the band gap of the MD-II configuration of Ti2CO2 is 0.26 eV, it becomes 0.69 eV in MD-III. The zT(max) value may reach up to 1.1 depending on the structural model of MXene. |
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 |
000432096400055 |
Publication Date |
2018-04-06 |
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 ![sorted by Edition field, ascending order (up)](img/sort_asc.gif) |
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ISSN |
2040-3364; 2040-3372 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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 |
Call Number |
UA @ admin @ c:irua:193788 |
Serial |
8654 |
Permanent link to this record |
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Author |
Xiao, Y. |
Title |
Theoretical study of the optoelectronic properties of new type 2DEG materials : multilayer graphene and monolayer MoS2 |
Type |
Doctoral thesis |
Year |
2017 |
Publication |
|
Abbreviated Journal |
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Volume |
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Issue |
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Pages |
144 p. |
Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
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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Wos |
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Publication Date |
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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 ![sorted by Edition field, ascending order (up)](img/sort_asc.gif) |
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ISSN |
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ISBN |
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Additional Links |
UA library record |
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 |
Call Number |
UA @ admin @ c:irua:144948 |
Serial |
8661 |
Permanent link to this record |
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Author |
Kandemir, A.; Ozden, A.; Cagin, T.; Sevik, C. |
Title |
Thermal conductivity engineering of bulk and one-dimensional Si-Ge nanoarchitectures |
Type |
A1 Journal article |
Year |
2017 |
Publication |
Science and technology of advanced materials |
Abbreviated Journal |
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Volume |
18 |
Issue |
1 |
Pages |
187-196 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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Corporate Author |
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Thesis |
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Place of Publication |
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Language |
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Wos |
000405949800001 |
Publication Date |
2017-03-13 |
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 ![sorted by Edition field, ascending order (up)](img/sort_asc.gif) |
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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 |
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 |
Call Number |
UA @ admin @ c:irua:193772 |
Serial |
8662 |
Permanent link to this record |
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Author |
Taghizadeh Sisakht, E. |
Title |
Tight-binding investigation of the electronic properties of phosphorene and phosphorene nanoribbons |
Type |
Doctoral thesis |
Year |
2019 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
150 p. |
Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
Abstract |
abstract not available |
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Corporate Author |
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Thesis |
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Place of Publication |
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Wos |
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Publication Date |
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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 ![sorted by Edition field, ascending order (up)](img/sort_asc.gif) |
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ISSN |
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ISBN |
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Additional Links |
UA library record |
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 |
Call Number |
UA @ admin @ c:irua:166195 |
Serial |
8670 |
Permanent link to this record |
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Author |
Nakhaee, M. |
Title |
Tight-binding model for two-dimensional materials |
Type |
Doctoral thesis |
Year |
2020 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
139 p. |
Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
Abstract |
abstract not available |
Address |
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Corporate Author |
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Place of Publication |
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Wos |
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Publication Date |
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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 ![sorted by Edition field, ascending order (up)](img/sort_asc.gif) |
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ISSN |
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ISBN |
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Additional Links |
UA library record |
Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:166134 |
Serial |
8671 |
Permanent link to this record |
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Author |
Ferreira da Costa, L.; de Lucena, L.C.F.L.; de Lucena, A.E.F.L.; Grangeiro de Barros, A. |
Title |
Use of Banana Fibers in SMA Mixtures |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Journal Of Materials In Civil Engineering |
Abbreviated Journal |
J Mater Civil Eng |
Volume |
32 |
Issue |
1 |
Pages |
04019341 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Energy and Materials in Infrastructure and Buildings (EMIB) |
Abstract |
Asphalt binder draindown is a potential issue related to stone matrix asphalt (SMA) mixtures. One convenient approach for reducing binder drainage is the use of fibers as stabilizing additives. This study assesses the feasibility of incorporating fibers from banana plants into an SMA mixture as a proposed use for residues from banana cultivation. We found the fiber content capable of preventing draindown and subsequently evaluated the influence of fiber length on the mechanical properties of an SMA mixture. Samples were prepared in a Superpave gyratory compactor with four different fiber lengths (5, 10, 15, and 20 mm) at a fixed content (0.3% by weight) and then compared to samples without fibers. Indirect tensile strength, resilient and dynamic modulus, flow number, and fatigue life tests were conducted. Overall, fibers improved the mechanical properties analyzed. These enhancements were more pronounced for the samples with 15- and 20-mm fibers. Thus, a smaller number of longer fibers was more beneficial to the fiber reinforcement of mixtures than a larger number of shorter fibers. |
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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 |
000497709300014 |
Publication Date |
2019-11-13 |
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 ![sorted by Edition field, ascending order (up)](img/sort_asc.gif) |
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ISSN |
0899-1561 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.2 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 3.2; 2020 IF: 1.644 |
Call Number |
UA @ admin @ c:irua:178728 |
Serial |
8719 |
Permanent link to this record |
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Author |
Mobaraki, A.; Kandemir, A.; Yapicioglu, H.; Gulseren, O.; Sevik, C. |
Title |
Validation of inter-atomic potential for WS2 and WSe2 crystals through assessment of thermal transport properties |
Type |
A1 Journal article |
Year |
2018 |
Publication |
Computational materials science |
Abbreviated Journal |
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Volume |
144 |
Issue |
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Pages |
92-98 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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Place of Publication |
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Language |
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Wos |
000424902300013 |
Publication Date |
2017-12-16 |
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 ![sorted by Edition field, ascending order (up)](img/sort_asc.gif) |
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ISSN |
0927-0256 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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 |
Call Number |
UA @ admin @ c:irua:193774 |
Serial |
8729 |
Permanent link to this record |
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Author |
da Costa, D.R.; Chaves, A.; Farias, G.A.; Peeters, F.M. |
Title |
Valley filtering in graphene due to substrate-induced mass potential |
Type |
A1 Journal article |
Year |
2017 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
|
Volume |
29 |
Issue |
21 |
Pages |
215502 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The interaction of monolayer graphene with specific substrates may break its sublattice symmetry and results in unidirectional chiral states with opposite group velocities in the different Dirac cones (Zarenia et al 2012 Phys. Rev. B 86 085451). Taking advantage of this feature, we propose a valley filter based on a transversal mass kink for low energy electrons in graphene, which is obtained by assuming a defect region in the substrate that provides a change in the sign of the substrate-induced mass and thus creates a non-biased channel, perpendicular to the kink, for electron motion. By solving the time-dependent Schrodinger equation for the tight-binding Hamiltonian, we investigate the time evolution of a Gaussian wave packet propagating through such a system and obtain the transport properties of this graphene-based substrate-induced quantum point contact. Our results demonstrate that efficient valley filtering can be obtained, provided: (i) the electron energy is sufficiently low, i.e. with electrons belonging mostly to the lowest sub-band of the channel, and (ii) the channel length (width) is sufficiently long (narrow). Moreover, even though the transmission probabilities for each valley are significantly affected by impurities and defects in the channel region, the valley polarization in this system is shown to be robust against their presence. |
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Corporate Author |
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Place of Publication |
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Wos |
000400092700002 |
Publication Date |
2017-04-24 |
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 ![sorted by Edition field, ascending order (up)](img/sort_asc.gif) |
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ISSN |
0953-8984 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
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Times cited |
15 |
Open Access |
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Notes |
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Approved |
no |
Call Number |
UA @ admin @ c:irua:152636 |
Serial |
8730 |
Permanent link to this record |
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Author |
Kenawy, A.; Magnus, W.; Milošević, M.V.; Sorée, B. |
Title |
Voltage-controlled superconducting magnetic memory |
Type |
A1 Journal article |
Year |
2019 |
Publication |
AIP advances
T2 – 64th Annual Conference on Magnetism and Magnetic Materials (MMM), NOV 04-08, 2019, Las Vegas, NV |
Abbreviated Journal |
|
Volume |
9 |
Issue |
12 |
Pages |
125223 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
Over the past few decades, superconducting circuits have been used to realize various novel electronic devices such as quantum bits, SQUIDs, parametric amplifiers, etc. One domain, however, where superconducting circuits fall short is information storage. Superconducting memories are based on the quantization of magnetic flux in superconducting loops. Standard implementations store information as magnetic flux quanta in a superconducting loop interrupted by two Josephson junctions (i.e., a SQUID). However, due to the large inductance required, the size of the SQUID loop cannot be scaled below several micrometers, resulting in low-density memory chips. Here, we propose a scalable memory consisting of a voltage-biased superconducting ring threaded by a half-quantum flux bias. By numerically solving the time-dependent Ginzburg-Landau equations, we show that applying a time-dependent bias voltage in the microwave range constitutes a writing mechanism to change the number of stored flux quanta within the ring. Since the proposed device does not require a large loop inductance, it can be scaled down, enabling a high-density memory technology. (C) 2019 Author(s). |
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Wos |
000515525300002 |
Publication Date |
2019-12-20 |
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 ![sorted by Edition field, ascending order (up)](img/sort_asc.gif) |
|
ISSN |
2158-3226 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
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Approved |
no |
Call Number |
UA @ admin @ c:irua:167551 |
Serial |
8740 |
Permanent link to this record |
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|
|
Author |
Leenaerts, O.; Partoens, B.; Peeters, F.M.; Volodin, A.; van Haesendonck, C. |
Title |
The work function of few-layer graphene |
Type |
A1 Journal article |
Year |
2017 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
|
Volume |
29 |
Issue |
3 |
Pages |
035003 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
A theoretical and experimental study of the work function of few-layer graphene is reported. The influence of the number of layers on the work function is investigated in the presence of a substrate, a molecular dipole layer, and combinations of the two. The work function of few-layer graphene is almost independent of the number of layers with only a difference between monolayer and multilayer graphene of about 60 meV. In the presence of a charge-donating substrate the charge distribution is found to decay exponentially away from the substrate and this is directly reflected in the work function of few-layer graphene. A dipole layer changes the work function only when placed in between the substrate and few-layer graphene through a change of the charge transfer between the two. |
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 |
000425250600002 |
Publication Date |
2016-11-16 |
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 |
|
Edition ![sorted by Edition field, ascending order (up)](img/sort_asc.gif) |
|
ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
61 |
Open Access |
|
Notes |
|
Approved |
no |
Call Number |
UA @ admin @ c:irua:164938 |
Serial |
8760 |
Permanent link to this record |
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|
|
Author |
Paulus, A.; Hendrickx, M.; Mayda, S.; Batuk, M.; Reekmans, G.; von Holst, M.; Elen, K.; Abakumov, A.M.; Adriaensens, P.; Lamoen, D.; Partoens, B.; Hadermann, J.; Van Bael, M.K.; Hardy, A. |
Title |
Understanding the Activation of Anionic Redox Chemistry in Ti4+-Substituted Li2MnO3as a Cathode Material for Li-Ion Batteries |
Type |
A1 Journal article |
Year |
2023 |
Publication |
ACS applied energy materials |
Abbreviated Journal |
ACS Appl. Energy Mater. |
Volume |
6 |
Issue |
13 |
Pages |
6956-6971 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
Abstract |
Layered Li-rich oxides, demonstrating both cationic and anionic redox chemistry being used as positive electrodes for Li-ion batteries,have raised interest due to their high specific discharge capacities exceeding 250 mAh/g. However, irreversible structural transformations triggered by anionic redox chemistry result in pronounced voltagefade (i.e., lowering the specific energy by a gradual decay of discharge potential) upon extended galvanostatic cycling. Activating or suppressing oxygen anionic redox through structural stabilization induced by redox-inactivecation substitution is a well-known strategy. However, less emphasishas been put on the correlation between substitution degree and theactivation/suppression of the anionic redox. In this work, Ti4+-substituted Li2MnO3 was synthesizedvia a facile solution-gel method. Ti4+ is selected as adopant as it contains no partially filled d-orbitals. Our study revealedthat the layered “honeycomb-ordered” C2/m structure is preserved when increasing the Ticontent to x = 0.2 in the Li2Mn1-x Ti (x) O-3 solidsolution, as shown by electron diffraction and aberration-correctedscanning transmission electron microscopy. Galvanostatic cycling hintsat a delayed oxygen release, due to an improved reversibility of theanionic redox, during the first 10 charge-discharge cyclesfor the x = 0.2 composition compared to the parentmaterial (x = 0), followed by pronounced oxygen redoxactivity afterward. The latter originates from a low activation energybarrier toward O-O dimer formation and Mn migration in Li2Mn0.8Ti0.2O3, as deducedfrom first-principles molecular dynamics (MD) simulations for the“charged” state. Upon lowering the Ti substitution to x = 0.05, the structural stability was drastically improvedbased on our MD analysis, stressing the importance of carefully optimizingthe substitution degree to achieve the best electrochemical performance. |
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 |
001018266700001 |
Publication Date |
2023-07-10 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition ![sorted by Edition field, ascending order (up)](img/sort_asc.gif) |
|
ISSN |
2574-0962 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.4 |
Times cited |
|
Open Access |
Not_Open_Access: Available from 24.12.2023 |
Notes |
Universiteit Hasselt, AUHL/15/2 – GOH3816N ; Russian Science Foundation, 20-43-01012 ; Fonds Wetenschappelijk Onderzoek, AUHL/15/2 – GOH3816N G040116N ; 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 the FWO Vlaanderen and the Flemish Government-department EWI. |
Approved |
Most recent IF: 6.4; 2023 IF: NA |
Call Number |
EMAT @ emat @c:irua:198160 |
Serial |
8809 |
Permanent link to this record |
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|
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Author |
Khalilov, U.; Yusupov, M.; Eshonqulov, Gb.; Neyts, Ec.; Berdiyorov, Gr. |
Title |
Atomic level mechanisms of graphene healing by methane-based plasma radicals |
Type |
A1 Journal article |
Year |
2023 |
Publication |
FlatChem |
Abbreviated Journal |
FlatChem |
Volume |
39 |
Issue |
|
Pages |
100506 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
|
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 |
000990342500001 |
Publication Date |
2023-04-19 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition ![sorted by Edition field, ascending order (up)](img/sort_asc.gif) |
|
ISSN |
2452-2627 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
6.2 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
U.K., M.Y. and G.B.E. acknowledge the support of the Agency for Innovative Development of the Republic of Uzbekistan (Grant numbers F-FA-2021-512 and FZ-2020092435). The computational resources and services used in this work were partially provided by the HPC core facility CalcUA of the Universiteit Antwerpen and VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government. |
Approved |
Most recent IF: 6.2; 2023 IF: NA |
Call Number |
PLASMANT @ plasmant @c:irua:197442 |
Serial |
8813 |
Permanent link to this record |
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Author |
Conti, S.; Perali, A.; Hamilton, A.R.; Milošević, M.V.; Peeters, F.M.; Neilson, D. |
Title |
Chester supersolid of spatially indirect excitons in double-layer semiconductor heterostructures |
Type |
A1 Journal article |
Year |
2023 |
Publication |
Physical review letters |
Abbreviated Journal |
|
Volume |
130 |
Issue |
5 |
Pages |
057001-57006 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
A supersolid, a counterintuitive quantum state in which a rigid lattice of particles flows without resistance, has to date not been unambiguously realized. Here we reveal a supersolid ground state of excitons in a double-layer semiconductor heterostructure over a wide range of layer separations outside the focus of recent experiments. This supersolid conforms to the original Chester supersolid with one exciton per supersolid site, as distinct from the alternative version reported in cold-atom systems of a periodic density modulation or clustering of the superfluid. We provide the phase diagram augmented by the supersolid. This new phase appears at layer separations much smaller than the predicted exciton normal solid, and it persists up to a solid-solid transition where the quantum phase coherence collapses. The ranges of layer separations and exciton densities in our phase diagram are well within reach of the current experimental capabilities. |
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 |
000968650900001 |
Publication Date |
2023-02-01 |
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 ![sorted by Edition field, ascending order (up)](img/sort_asc.gif) |
|
ISSN |
0031-9007; 1079-7114 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
8.6 |
Times cited |
7 |
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 8.6; 2023 IF: 8.462 |
Call Number |
UA @ admin @ c:irua:196742 |
Serial |
8817 |
Permanent link to this record |
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|
Author |
Cheng, X.; Xu, W.; Wen, H.; Zhang, J.; Zhang, H.; Li, H.; Peeters, F.M.; Chen, Q. |
Title |
Electronic properties of 2H-stacking bilayer MoS₂ measured by terahertz time-domain spectroscopy |
Type |
A1 Journal article |
Year |
2023 |
Publication |
Frontiers of physics |
Abbreviated Journal |
|
Volume |
18 |
Issue |
5 |
Pages |
53303-53311 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Bilayer (BL) molybdenum disulfide (MoS2) is one of the most important electronic structures not only in valleytronics but also in realizing twistronic systems on the basis of the topological mosaics in moire superlattices. In this work, BL MoS2 on sapphire substrate with 2H-stacking structure is fabricated. We apply the terahertz (THz) time-domain spectroscopy (TDS) for examining the basic optoelectronic properties of this kind of BL MoS2. The optical conductivity of BL MoS2 is obtained in temperature regime from 80 K to 280 K. Through fitting the experimental data with the theoretical formula, the key sample parameters of BL MoS2 can be determined, such as the electron density, the electronic relaxation time and the electronic localization factor. The temperature dependence of these parameters is examined and analyzed. We find that, similar to monolayer (ML) MoS2, BL MoS2 with 2H-stacking can respond strongly to THz radiation field and show semiconductor-like optoelectronic features. The theoretical calculations using density functional theory (DFT) can help us to further understand why the THz optoelectronic properties of BL MoS2 differ from those observed for ML MoS2. The results obtained from this study indicate that the THz TDS can be applied suitably to study the optoelectronic properties of BL MoS2 based twistronic systems for novel applications as optical and optoelectronic materials and devices. |
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 |
000991955300002 |
Publication Date |
2023-05-22 |
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 ![sorted by Edition field, ascending order (up)](img/sort_asc.gif) |
|
ISSN |
2095-0462; 2095-0470 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
7.5 |
Times cited |
3 |
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 7.5; 2023 IF: 2.579 |
Call Number |
UA @ admin @ c:irua:197398 |
Serial |
8818 |
Permanent link to this record |
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|
Author |
Conti, S.; Chaves, A.; Pandey, T.; Covaci, L.; Peeters, F.M.; Neilson, D.; Milošević, M.V. |
Title |
Flattening conduction and valence bands for interlayer excitons in a moire MoS₂/WSe₂ heterobilayer |
Type |
A1 Journal article |
Year |
2023 |
Publication |
Nanoscale |
Abbreviated Journal |
|
Volume |
|
Issue |
|
Pages |
1-11 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
Abstract |
We explore the flatness of conduction and valence bands of interlayer excitons in MoS2/WSe2 van der Waals heterobilayers, tuned by interlayer twist angle, pressure, and external electric field. We employ an efficient continuum model where the moire pattern from lattice mismatch and/or twisting is represented by an equivalent mesoscopic periodic potential. We demonstrate that the mismatch moire potential is too weak to produce significant flattening. Moreover, we draw attention to the fact that the quasi-particle effective masses around the Gamma-point and the band flattening are reduced with twisting. As an alternative approach, we show (i) that reducing the interlayer distance by uniform vertical pressure can significantly increase the effective mass of the moire hole, and (ii) that the moire depth and its band flattening effects are strongly enhanced by accessible electric gating fields perpendicular to the heterobilayer, with resulting electron and hole effective masses increased by more than an order of magnitude – leading to record-flat bands. These findings impose boundaries on the commonly generalized benefits of moire twistronics, while also revealing alternative feasible routes to achieve truly flat electron and hole bands to carry us to strongly correlated excitonic phenomena on demand. |
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 |
|
Wos |
001047512300001 |
Publication Date |
2023-07-25 |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition ![sorted by Edition field, ascending order (up)](img/sort_asc.gif) |
|
ISSN |
2040-3364; 2040-3372 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.7 |
Times cited |
1 |
Open Access |
Not_Open_Access: Available from 25.01.2024 |
Notes |
|
Approved |
Most recent IF: 6.7; 2023 IF: 7.367 |
Call Number |
UA @ admin @ c:irua:198290 |
Serial |
8819 |
Permanent link to this record |
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|
Author |
Shafiei, M.; Fazileh, F.; Peeters, F.M.; Milošević, M.V. |
Title |
High Chern number in strained thin films of dilute magnetic topological insulators |
Type |
A1 Journal article |
Year |
2023 |
Publication |
Physical review B |
Abbreviated Journal |
|
Volume |
107 |
Issue |
19 |
Pages |
195119-6 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The quantum anomalous Hall effect was first observed experimentally by doping the Bi2Se3 materials family with chromium, where 5% doping induces an exchange field of around 0.1 eV. In ultrathin films, a topological phase transition from a normal insulator to a Chern insulator can be induced with an exchange field proportional to the hybridization gap. Subsequent transitions to states with higher Chern numbers require an exchange field larger than the (bulk) band gap, but are prohibited in practice by the detrimental effects of higher doping levels. Here, we show that threshold doping for these phase transitions in thin films is controllable by strain. As a consequence, higher Chern states can be reached with experimentally feasible doping, sufficiently dilute for the topological insulator to remain structurally stable. Such a facilitated realization of higher Chern insulators opens prospects for multichannel quantum computing, higher-capacity circuit interconnects, and energy-efficient electronic devices at elevated temperatures. |
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 |
|
Wos |
000995111000003 |
Publication Date |
2023-05-11 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition ![sorted by Edition field, ascending order (up)](img/sort_asc.gif) |
|
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
3.7 |
Times cited |
2 |
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 3.7; 2023 IF: 3.836 |
Call Number |
UA @ admin @ c:irua:197295 |
Serial |
8820 |
Permanent link to this record |
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|
Author |
Pandey, T.; Peeters, F.M.; Milošević, M.V. |
Title |
High thermoelectric figure of merit in p-type Mg₃Si₂Te₆: role of multi-valley bands and high anharmonicity |
Type |
A1 Journal article |
Year |
2023 |
Publication |
Journal of materials chemistry C : materials for optical and electronic devices |
Abbreviated Journal |
|
Volume |
11 |
Issue |
33 |
Pages |
11185-11194 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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. |
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 |
001041124900001 |
Publication Date |
2023-07-26 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition ![sorted by Edition field, ascending order (up)](img/sort_asc.gif) |
|
ISSN |
2050-7526; 2050-7534 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
6.4 |
Times cited |
1 |
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 6.4; 2023 IF: 5.256 |
Call Number |
UA @ admin @ c:irua:198296 |
Serial |
8821 |
Permanent link to this record |
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|
Author |
Ahmadkhani, S.; Alihosseini, M.; Ghasemi, S.; Ahmadabadi, I.; Hassani, N.; Peeters, F.M.; Neek-Amal, M. |
Title |
Multiband flattening and linear Dirac band structure in graphene with impurities |
Type |
A1 Journal article |
Year |
2023 |
Publication |
Physical review B |
Abbreviated Journal |
|
Volume |
107 |
Issue |
7 |
Pages |
075401-75408 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Flat bands in the energy spectrum have attracted a lot of attention in recent years because of their unique properties and promising applications. Special arrangement of impurities on monolayer graphene are proposed to generate multiflat bands in the electronic band structure. In addition to the single midgap states in the spectrum of graphene with low hydrogen density, we found closely spaced bands around the Fermi level with increasing impurity density, which are similar to discrete lines in the spectrum of quantum dots, as well as the unusual Landau-level energy spectrum of graphene in the presence of a strong magnetic field. The presence of flat bands crucially depends on whether or not there are odd or even electrons of H(F) atoms bound to graphene. Interestingly, we found that a fully hydrogenated (fluoridated) of a hexagon of graphene sheet with six hydrogen (fluorine) atoms sitting on top and bottom in consecutive order exhibits Dirac cones in the electronic band structure with a 20% smaller Fermi velocity as compared to the pristine graphene. Functionalizing graphene introduces various C-C bond lengths resulting in nonuniform strains. Such a nonuniform strain may induce a giant pseudomagnetic field in the system, resulting in quantum Hall effect. |
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 |
000994364500006 |
Publication Date |
2023-02-02 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition ![sorted by Edition field, ascending order (up)](img/sort_asc.gif) |
|
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
3.7 |
Times cited |
1 |
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 3.7; 2023 IF: 3.836 |
Call Number |
UA @ admin @ c:irua:197431 |
Serial |
8822 |
Permanent link to this record |
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|
|
Author |
Li, L.L.; Gillen, R.; Palummo, M.; Milošević, M.V.; Peeters, F.M. |
Title |
Strain tunable interlayer and intralayer excitons in vertically stacked MoSe₂/WSe₂ heterobilayers |
Type |
A1 Journal article |
Year |
2023 |
Publication |
Applied physics letters |
Abbreviated Journal |
|
Volume |
123 |
Issue |
3 |
Pages |
033102-33106 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Recently, interlayer and intralayer excitons in transition metal dichalcogenide heterobilayers have been studied both experimentally and theoretically. In spite of a growing interest, these layer-resolved excitons in the presence of external stimuli, such as strain, remain not fully understood. Here, using density-functional theory calculations with many-body effects, we explore the excitonic properties of vertically stacked MoSe2/WSe2 heterobilayer in the presence of in-plane biaxial strain of up to 5%. We calculate the strain dependence of exciton absorption spectrum, oscillator strength, wave function, and binding energy by solving the Bethe-Salpeter equation on top of the standard GW approach. We identify the interlayer and intralayer excitons by analyzing their electron-hole weights and spatial wave functions. We show that with the increase in strain magnitude, the absorption spectrum of the interlayer and intralayer excitons is red-shifted and re-ordered, and the binding energies of these layer-resolved excitons decrease monotonically and almost linearly. We derive the sensitivity of exciton binding energy to the applied strain and find that the intralayer excitons are more sensitive to strain than the interlayer excitons. For instance, a sensitivity of -7.9 meV/% is derived for the intra-MoSe2-layer excitons, which is followed by -7.4 meV/% for the intra-WSe2-layer excitons, and by -4.2 meV/% for the interlayer excitons. Our results indicate that interlayer and intralayer excitons in vertically stacked MoSe2/WSe2 heterobilayer are efficiently tunable by in-plane biaxial strain. |
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 |
001033604700003 |
Publication Date |
2023-07-20 |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition ![sorted by Edition field, ascending order (up)](img/sort_asc.gif) |
|
ISSN |
0003-6951; 1077-3118 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4 |
Times cited |
2 |
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 4; 2023 IF: 3.411 |
Call Number |
UA @ admin @ c:irua:198382 |
Serial |
8823 |
Permanent link to this record |
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|
|
Author |
Espinosa, I.M.P.; Karaaslan, Y.; Sevik, C.; Martini, A. |
Title |
Atomistic model of the anisotropic response of ortho-Mo₂C to indentation |
Type |
A1 Journal article |
Year |
2023 |
Publication |
AIP advances |
Abbreviated Journal |
|
Volume |
13 |
Issue |
6 |
Pages |
065125-65127 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
Molybdenum carbide has various applications for which studying the material using classical molecular dynamics simulations would be valuable. Here, we develop an empirical potential within the Tersoff formalism using particle swarm optimization for the orthorhombic phase of Mo2C. The developed potential is shown to predict lattice constants, elastic properties, and equation of state results that are consistent with current and previously reported results from experiments and first principles calculations. We demonstrate the potential with simulations of indentation using multiple indenter sizes that load and unload in three different directions relative to the crystallographic lattice of orthorhombic Mo2C. Direction-dependent force-displacement trends are analyzed and explained in terms of the spatial distributions of stress and strain within the material during indentation. This study reveals the anisotropic elasticity of orthorhombic Mo2C and, more generally, provides researchers with a new empirical potential that can be used to explore the properties and behavior of the material going forward. |
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 |
|
Wos |
001016472500005 |
Publication Date |
2023-06-23 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition ![sorted by Edition field, ascending order (up)](img/sort_asc.gif) |
|
ISSN |
2158-3226 |
ISBN |
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Additional Links |
UA library record; WoS full record |
Impact Factor |
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Times cited |
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Open Access |
OpenAccess |
Notes |
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Approved |
Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:198333 |
Serial |
8834 |
Permanent link to this record |
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Author |
Tang, C.S.; Zeng, S.; Wu, J.; Chen, S.; Naradipa, M.A.; Song, D.; Milošević, M.V.; Yang, P.; Diao, C.; Zhou, J.; Pennycook, S.J.; Breese, M.B.H.; Cai, C.; Venkatesan, T.; Ariando, A.; Yang, M.; Wee, A.T.S.; Yin, X. |
Title |
Detection of two-dimensional small polarons at oxide interfaces by optical spectroscopy |
Type |
A1 Journal article |
Year |
2023 |
Publication |
Applied physics reviews |
Abbreviated Journal |
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Volume |
10 |
Issue |
3 |
Pages |
031406-31409 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Two-dimensional (2D) perovskite oxide interfaces are ideal systems to uncover diverse emergent properties, such as the arising polaronic properties from short-range charge-lattice interactions. Thus, a technique to detect this quasiparticle phenomenon at the buried interface is highly coveted. Here, we report the observation of 2D small-polarons at the LaAlO3/SrTiO3 conducting interface using high-resolution spectroscopic ellipsometry. First-principles investigations show that interfacial electron-lattice coupling mediated by the longitudinal phonon mode facilitates the formation of these polarons. This study resolves the long-standing question by attributing the formation of interfacial 2D small polarons to the significant mismatch between experimentally measured interfacial carrier density and theoretical values. Our study sheds light on the complexity of broken periodic lattice-induced quasi-particle effects and its relationship with exotic phenomena at complex oxide interfaces. Meanwhile, this work establishes spectroscopic ellipsometry as a useful technique to detect and locate optical evidence of polaronic states and other emerging quantum properties at the buried interface. |
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Wos |
001038283300001 |
Publication Date |
2023-09-06 |
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Edition ![sorted by Edition field, ascending order (up)](img/sort_asc.gif) |
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ISSN |
1931-9401 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
15 |
Times cited |
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Open Access |
OpenAccess |
Notes |
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Approved |
Most recent IF: 15; 2023 IF: 13.667 |
Call Number |
UA @ admin @ c:irua:198433 |
Serial |
8847 |
Permanent link to this record |
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Author |
Vizarim, N.P. |
Title |
Dynamic behavior of Skyrmions under the influence of periodic pinning in chiral magnetic infinite thin films |
Type |
Doctoral thesis |
Year |
2023 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
212 p. |
Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
Abstract |
The miniaturization of transistors for application in new processors and logic devices poses a significant challenge in the field of materials. Spintronics, which relies on controlled movement of magnetic nanostructures, offers a promising solution. Among the candidates, magnetic skyrmions are considered one of the most promising. These chiral spin structures, characterized by topological protection and enhanced stability compared to vortices or magnetic bubbles, have been extensively studied. To advance in the control of skyrmion motion, essential for practical applications, we investigated their dynamic behavior in a two-dimensional chiral magnet at zero temperature. Our study focused on the influence of periodic arrays of pinning centers. The simulations considered skyrmions as point-like particles considering the following interactions: skyrmion-skyrmion interactions, interactions with pinning center arrays, a current of polarized spins, and the Magnus force. We conducted calculations for scenarios involving a single skyrmion as well as different skyrmion density values in the material. The aim was to explore possibilities for controlled skyrmion motion, investigate different dynamic regimes, and examine collective effects. The results demonstrate that by adjusting the size, strength, and density of the pinning centers, we can effectively control the motion of individual skyrmions and manage the flow of multiple skyrmions. Furthermore, we discovered that periodic arrays of pinning centers can facilitate topological selection when different species of skyrmions with distinct Magnus components are present. Employing alternating currents, we observed the significant role of the ratchet effect in the skyrmion dynamics. By fine-tuning the amplitudes of the alternating currents, we achieved direct and controlled motion of skyrmions in specific directions. These findings hold potential for advancing our understanding of skyrmion dynamics and can inspire future technological applications involving these quasi-particles. Overall, we anticipate that our results will be valuable to the scientific community, contributing to a deeper comprehension of skyrmion dynamics and paving the way for future technological applications. |
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Additional Links |
UA library record |
Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:198101 |
Serial |
8852 |
Permanent link to this record |
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Author |
Craco, L.; Carara, S.S.; Barboza, E. da S.; Milošević, M.V.; Pereira, T.A.S. |
Title |
Electronic and valleytronic properties of crystalline boron-arsenide tuned by strain and disorder |
Type |
A1 Journal article |
Year |
2023 |
Publication |
RSC advances |
Abbreviated Journal |
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Volume |
13 |
Issue |
26 |
Pages |
17907-17913 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Ab initio density functional theory (DFT) and DFT plus coherent potential approximation (DFT + CPA) are employed to reveal, respectively, the effect of in-plane strain and site-diagonal disorder on the electronic structure of cubic boron arsenide (BAs). It is demonstrated that tensile strain and static diagonal disorder both reduce the semiconducting one-particle band gap of BAs, and a V-shaped p-band electronic state emerges – enabling advanced valleytronics based on strained and disordered semiconducting bulk crystals. At biaxial tensile strains close to 15% the valence band lineshape relevant for optoelectronics is shown to coincide with one reported for GaAs at low energies. The role played by static disorder on the As sites is to promote p-type conductivity in the unstrained BAs bulk crystal, consistent with experimental observations. These findings illuminate the intricate and interdependent changes in crystal structure and lattice disorder on the electronic degrees of freedom of semiconductors and semimetals. |
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Wos |
001008414700001 |
Publication Date |
2023-06-13 |
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Abbreviated Series Title |
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Edition ![sorted by Edition field, ascending order (up)](img/sort_asc.gif) |
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ISSN |
2046-2069 |
ISBN |
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Additional Links |
UA library record; WoS full record |
Impact Factor |
3.9 |
Times cited |
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Open Access |
OpenAccess |
Notes |
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Approved |
Most recent IF: 3.9; 2023 IF: 3.108 |
Call Number |
UA @ admin @ c:irua:197317 |
Serial |
8861 |
Permanent link to this record |
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Author |
Hassani, H. |
Title |
First-principles study of polarons in WO₃ |
Type |
Doctoral thesis |
Year |
2023 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
181 p. |
Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
Abstract |
Polarons are quasiparticles emerging in materials from the interaction of extra charge carriers with the surrounding atomic lattice. They appear in a wide va- riety of compounds and can have a profound impact on their properties, making the concept of a polaron a central and ubiquitous topic in material science. Al- though the concept is known for about 75 years, the origin of polarons is not yet fully elucidated. This thesis focuses on WO 3 as a well-known prototypical system for studying polarons, which inherent polaronic nature is linked to its remark- able electrical and chromic properties. The primary objective of this research is to provide a comprehensive atomistic description and understanding of polaron formation in WO 3 using first-principles density functional theory (DFT) calcula- tions. Additionally, the investigation explores the interactions between polarons and the possibility of bipolaron formation. Following a systematic strategy, we first extensively analyze the dielectric and lattice dynamical properties of WO 3 in both the room-temperature P 2 1 /n and ground-state P 2 1 /c phases. Our specific focus is on characterizing the zone-center phonons, which serve as the founda- tion for identifying the phonon modes involved in the polaron formation and charge localization process. Subsequently, we examine the impact of structural distortions on the electronic structure of WO 3 to elucidate the interplay between structural distortions and electronic properties, thereby laying the groundwork for understanding electron-phonon couplings. By incorporating these critical fac- tors, we address our primary research goals. The most common explanation for the polaron formation is associated with the electrostatic screening of the extra charge by the polarizable lattice. Here, we show that, even in ionic crystals, this is not necessarily the case. We demonstrate that polarons in this compound arise primarily from non-polar atomic distortions. We then unveil that this unexpected behavior originates from the undoing of distortive atomic motions, which lowers the bandgap. As such, we coin the name of anti-distortive polaron and validate its appearance through a simple quantum-dot model, in which charge localization is the result of balancing structural, electronic, and confinement energy costs. Then, we also study the polaron-polaron interaction and present the formation of the antiferromagnetic W 4+ bipolaronic state with relatively large formation energy. Our analysis of the W 4+ bipolaronic distortions on the global structure reveals the same behavior as in experiments where the highly distorted monoclinic phase transforms into a tetragonal phase as a function of doping. Additionally, leveraging our previous findings on asymmetric polaronic distortion and examin- ing different merging orientations, we stabilize the antiferromagnetic W 5+ -W 5+ bipolaronic state with an energy lower than the W 4+ state. This thesis clari- fies the formation of unusual medium-size 2D polarons and bipolarons in WO3,which might be relevant to the whole family of ABO 3 perovskites, to which WO 3 is closely related. The simplicity of the concept provides also obvious guidelines for tracking similar behavior in other families of compounds. |
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Additional Links |
UA library record |
Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:198169 |
Serial |
8868 |
Permanent link to this record |
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Author |
Kocabas, T.; Keceli, M.; Vazquez-Mayagoitia, A.; Sevik, C. |
Title |
Gaussian approximation potentials for accurate thermal properties of two-dimensional materials |
Type |
A1 Journal article |
Year |
2023 |
Publication |
Nanoscale |
Abbreviated Journal |
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Volume |
15 |
Issue |
19 |
Pages |
8772-8780 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
Two-dimensional materials (2DMs) continue to attract a lot of attention, particularly for their extreme flexibility and superior thermal properties. Molecular dynamics simulations are among the most powerful methods for computing these properties, but their reliability depends on the accuracy of interatomic interactions. While first principles approaches provide the most accurate description of interatomic forces, they are computationally expensive. In contrast, classical force fields are computationally efficient, but have limited accuracy in interatomic force description. Machine learning interatomic potentials, such as Gaussian Approximation Potentials, trained on density functional theory (DFT) calculations offer a compromise by providing both accurate estimation and computational efficiency. In this work, we present a systematic procedure to develop Gaussian approximation potentials for selected 2DMs, graphene, buckled silicene, and h-XN (X = B, Al, and Ga, as binary compounds) structures. We validate our approach through calculations that require various levels of accuracy in interatomic interactions. The calculated phonon dispersion curves and lattice thermal conductivity, obtained through harmonic and anharmonic force constants (including fourth order) are in excellent agreement with DFT results. HIPHIVE calculations, in which the generated GAP potentials were used to compute higher-order force constants instead of DFT, demonstrated the first-principles level accuracy of the potentials for interatomic force description. Molecular dynamics simulations based on phonon density of states calculations, which agree closely with DFT-based calculations, also show the success of the generated potentials in high-temperature simulations. |
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Wos |
000976615200001 |
Publication Date |
2023-04-19 |
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Edition ![sorted by Edition field, ascending order (up)](img/sort_asc.gif) |
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ISSN |
2040-3364; 2040-3372 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.7 |
Times cited |
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Open Access |
Not_Open_Access |
Notes |
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Approved |
Most recent IF: 6.7; 2023 IF: 7.367 |
Call Number |
UA @ admin @ c:irua:196722 |
Serial |
8873 |
Permanent link to this record |
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Author |
Bekaert, J.; Bringmans, L.; Milošević, M.V. |
Title |
Ginzburg-Landau surface energy of multiband superconductors : derivation and application to selected systems |
Type |
A1 Journal article |
Year |
2023 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
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Volume |
35 |
Issue |
32 |
Pages |
325602-325610 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We determine the energy of an interface between a multiband superconducting and a normal half-space, in presence of an applied magnetic field, based on a multiband Ginzburg-Landau (GL) approach. We obtain that the multiband surface energy is fully determined by the critical temperature, electronic densities of states, and superconducting gap functions associated with the different band condensates. This furthermore yields an expression for the thermodynamic critical magnetic field, in presence of an arbitrary number of contributing bands. Subsequently, we investigate the sign of the surface energy as a function of material parameters, through numerical solution of the GL equations. Here, we consider two distinct cases: (i) standard multiband superconductors with attractive interactions, and (ii) a three-band superconductor with a chiral ground state with phase frustration, arising from repulsive interband interactions. Furthermore, we apply this approach to several prime examples of multiband superconductors, such as metallic hydrogen and MgB2, based on microscopic parameters obtained from first-principles calculations. |
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000986281900001 |
Publication Date |
2023-05-03 |
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Edition ![sorted by Edition field, ascending order (up)](img/sort_asc.gif) |
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ISSN |
0953-8984 |
ISBN |
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Additional Links |
UA library record; WoS full record |
Impact Factor |
2.7 |
Times cited |
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Open Access |
OpenAccess |
Notes |
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Approved |
Most recent IF: 2.7; 2023 IF: 2.649 |
Call Number |
UA @ admin @ c:irua:196664 |
Serial |
8875 |
Permanent link to this record |