| |
Records |
Links |
|
Author |
Polanco, C.A.; Pandey, T.; Berlijn, T.; Lindsay, L. |
|
| |
Title |
Defect-limited thermal conductivity in MoS₂ |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Physical review materials |
Abbreviated Journal |
|
|
| |
Volume  |
4 |
Issue |
1 |
Pages |
014004-14009 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
The wide measured range of thermal conductivities (k) for monolayer MoS2 and the corresponding incongruent calculated values in the literature all suggest that extrinsic defect thermal resistance is significant and varied in synthesized samples of this material. Here we present defect-mediated thermal transport calculations of MoS2 using interatomic forces derived from density functional theory combined with Green's function methods to describe phonon-point-defect interactions and a Peierls-Boltzmann formalism for transport. Conductivity calculations for bulk and monolayer MoS2 using different density functional formalisms are compared. Nonperturbative first-principles methods are used to describe defect-mediated spectral functions, scattering rates, and phonon k, particularly from sulfur vacancies (VS), and in the context of the plethora of measured and calculated literature values. We find that k of monolayer MoS2 is sensitive to phonon-VS scattering in the range of experimentally observed densities, and that first-principles k calculations using these densities can explain the range of measured values found in the literature. Furthermore, measured k values for bulk MoS2 are more consistent because VS defects are not as prevalent. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000619240000001 |
Publication Date |
2020-01-16 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2475-9953 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.4 |
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 3.4; 2020 IF: NA |
|
| |
Call Number |
UA @ admin @ c:irua:190510 |
Serial |
7757 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Bals, S.; Van Aert, S.; Romero, C.P.; Lauwaet, K.; Van Bael, M.J.; Schoeters, B.; Partoens, B.; Yuecelen, E.; Lievens, P.; Van Tendeloo, G. |
|
| |
Title |
Atomic scale dynamics of ultrasmall germanium clusters |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Nature communications |
Abbreviated Journal |
Nat Commun |
|
| |
Volume |
3 |
Issue |
897 |
Pages |
897 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
| |
Abstract |
Starting from the gas phase, small clusters can be produced and deposited with huge flexibility with regard to composition, materials choice and cluster size. Despite many advances in experimental characterization, a detailed morphology of such clusters is still lacking. Here we present an atomic scale observation as well as the dynamical behaviour of ultrasmall germanium clusters. Using quantitative scanning transmission electron microscopy in combination with ab initio calculations, we are able to characterize the transition between different equilibrium geometries of a germanium cluster consisting of less than 25 atoms. Seven-membered rings, trigonal prisms and some smaller subunits are identified as possible building blocks that stabilize the structure. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000306099900024 |
Publication Date |
2012-06-12 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2041-1723; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
12.124 |
Times cited |
90 |
Open Access |
|
|
| |
Notes |
Fwo; Iap; Iwt |
Approved |
Most recent IF: 12.124; 2012 IF: 10.015 |
|
| |
Call Number |
UA @ lucian @ c:irua:100340 |
Serial |
183 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Xu, W.; Peeters, F.M.; Devreese, J.T. |
|
| |
Title |
The hot electron distribution of two-dimensional electrons in a polar semiconductor at zero temperature |
Type |
A3 Journal article |
| |
Year |
1991 |
Publication |
Journal of physics: C: condensed matter |
Abbreviated Journal |
|
|
| |
Volume |
3 |
Issue |
|
Pages |
1783-1791 |
|
| |
Keywords |
A3 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems |
|
| |
Abstract |
|
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
A1991FE35700009 |
Publication Date |
0000-00-00 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
|
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
|
Times cited |
1 |
Open Access |
|
|
| |
Notes |
|
Approved |
no |
|
| |
Call Number |
UA @ lucian @ c:irua:948 |
Serial |
1490 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Van Duppen, B.; Tomadin, A.; Grigorenko, A.N.; Polini, M. |
|
| |
Title |
Current-induced birefringent absorption and non-reciprocal plasmons in graphene |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
2D materials |
Abbreviated Journal |
2D Mater |
|
| |
Volume |
3 |
Issue |
3 |
Pages |
015011 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
We present extensive calculations of the optical and plasmonic properties of a graphene sheet carrying a dc current. By calculating analytically the density-density response function of current-carrying states at finite temperature, we demonstrate that an applied dc current modifies the Pauli blocking mechanism and that absorption acquires a birefringent character with respect to the angle between the in-plane light polarization and current flow. Employing the random phase approximation at finite temperature, we show that graphene plasmons display a degree of non-reciprocity and collimation that can be tuned with the applied current. We discuss the possibility to measure these effects. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000373936300031 |
Publication Date |
2016-02-23 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2053-1583 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
6.937 |
Times cited |
5 |
Open Access |
|
|
| |
Notes |
This work was supported by the EC under the Graphene Flagship program (contract no. CNECT- ICT-604391) and MIUR through the program ‘Pro- getti Premiali 2012’ – Project ‘ABNANOTECH’. B.V. D. wishes to thank the Scuola Normale Superiore (Pisa, Italy) for the kind hospitality while this work was carried out and Research Foundation Flanders (FWO- Vl) for a PhD Fellowship. |
Approved |
Most recent IF: 6.937 |
|
| |
Call Number |
c:irua:131900 c:irua:131900 |
Serial |
4017 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Leenaerts, O.; Vercauteren, S.; Schoeters, B.; Partoens, B. |
|
| |
Title |
System-size dependent band alignment in lateral two-dimensional heterostructures |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
2D materials |
Abbreviated Journal |
2D Mater |
|
| |
Volume |
3 |
Issue |
3 |
Pages |
025012 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
The electronic band alignment in semiconductor heterostructures is a key factor for their use in electronic applications. The alignment problem has been intensively studied for bulk systems but is less well understood for low-dimensional heterostructures. In this work we investigate the alignment in two-dimensional lateral heterostructures. First-principles calculations are used to show that the electronic band offset depends crucially on the width and thickness of the heterostructure slab. The particular heterostructures under study consist of thin hydrogenated and fluorinated diamond slabs which are laterally joined together. Two different limits for the band offset are observed. For infinitely wide heterostructures the vacuum potential above the two materials is aligned leading to a large step potential within the heterostructure. For infinitely thick heterostructure slabs, on the other hand, there is no potential step in the heterostructure bulk, but a large potential step in the vacuum region above the heterojunction is observed. The band alignment in finite systems depends on the particular dimensions of the system. These observations are shown to result from an interface dipole at the heterojunction that tends to align the band structures. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000378571400032 |
Publication Date |
2016-04-13 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2053-1583 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
6.937 |
Times cited |
19 |
Open Access |
|
|
| |
Notes |
This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl). The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Hercules Foundation and the Flemish Government— department EWI. |
Approved |
Most recent IF: 6.937 |
|
| |
Call Number |
c:irua:132792 c:irua:132792 |
Serial |
4055 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Yang, S.; Kang, J.; Yue, Q.; Coey, J.M.D.; Jiang, C. |
|
| |
Title |
Defect-modulated transistors and gas-enhanced photodetectors on ReS2 nanosheets |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Advanced Materials Interfaces |
Abbreviated Journal |
Adv Mater Interfaces |
|
| |
Volume |
3 |
Issue |
3 |
Pages |
1500707 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
|
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000373149400011 |
Publication Date |
2016-01-18 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2196-7350; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.279 |
Times cited |
22 |
Open Access |
|
|
| |
Notes |
; This work was supported by the National Natural Science Foundations of China (NSFC) under Grant No.51331001. The authors thank S. Tongay for giving them the ReS<INF>2</INF> crystals. ; |
Approved |
Most recent IF: 4.279 |
|
| |
Call Number |
UA @ lucian @ c:irua:133232 |
Serial |
4159 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Van der Donck, M.; De Beule, C.; Partoens, B.; Peeters, F.M.; Van Duppen, B. |
|
| |
Title |
Piezoelectricity in asymmetrically strained bilayer graphene |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
2D materials |
Abbreviated Journal |
2D Mater |
|
| |
Volume |
3 |
Issue |
3 |
Pages |
035015 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
We study the electronic properties of commensurate faulted bilayer graphene by diagonalizing the one-particle Hamiltonian of the bilayer system in a complete basis of Bloch states of the individual graphene layers. Our novel approach is very general and can be easily extended to any commensurate graphene-based heterostructure. Here, we consider three cases: (i) twisted bilayer graphene, (ii) bilayer graphene where triaxial stress is applied to one layer and (iii) bilayer graphene where uniaxial stress is applied to one layer. We show that the resulting superstructures can be divided into distinct classes, depending on the twist angle or the magnitude of the induced strain. The different classes are distinguished from each other by the interlayer coupling mechanism, resulting in fundamentally different low-energy physics. For the cases of triaxial and uniaxial stress, the individual graphene layers tend to decouple and we find significant charge transfer between the layers. In addition, this piezoelectric effect can be tuned by applying a perpendicular electric field. Finally, we show how our approach can be generalized to multilayer systems. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
IOP Publishing |
Place of Publication |
Bristol |
Editor |
|
|
| |
Language |
|
Wos |
000384072500003 |
Publication Date |
2016-08-31 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2053-1583 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
6.937 |
Times cited |
10 |
Open Access |
|
|
| |
Notes |
; This work was supported by the Research Foundation-Flanders (FWO-Vl) through aspirant research grants to MVDD, CDB, and BVD. ; |
Approved |
Most recent IF: 6.937 |
|
| |
Call Number |
UA @ lucian @ c:irua:137203 |
Serial |
4361 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Yagmurcukardes, M.; Peeters, F.M.; Senger, R.T.; Sahin, H. |
|
| |
Title |
Nanoribbons: From fundamentals to state-of-the-art applications |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Applied physics reviews |
Abbreviated Journal |
Appl Phys Rev |
|
| |
Volume |
3 |
Issue |
3 |
Pages |
041302 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
Atomically thin nanoribbons (NRs) have been at the forefront of materials science and nanoelectronics in recent years. State-of-the-art research on nanoscale materials has revealed that electronic, magnetic, phononic, and optical properties may differ dramatically when their one-dimensional forms are synthesized. The present article aims to review the recent advances in synthesis techniques and theoretical studies on NRs. The structure of the review is organized as follows: After a brief introduction to low dimensional materials, we review different experimental techniques for the synthesis of graphene nanoribbons (GNRs) with their advantages and disadvantages. In addition, theoretical investigations on width and edge-shape-dependent electronic and magnetic properties, functionalization effects, and quantum transport properties of GNRs are reviewed. We then devote time to the NRs of the transition metal dichalcogenides (TMDs) family. First, various synthesis techniques, E-field-tunable electronic and magnetic properties, and edge-dependent thermoelectric performance of NRs of MoS2 and WS2 are discussed. Then, strongly anisotropic properties, growth-dependent morphology, and the weakly width-dependent bandgap of ReS2 NRs are summarized. Next we discuss TMDs having a T-phase morphology such as TiSe2 and stable single layer NRs of mono-chalcogenides. Strong edge-type dependence on characteristics of GaS NRs, width-dependent Seebeck coefficient of SnSe NRs, and experimental analysis on the stability of ZnSe NRs are reviewed. We then focus on the most recently emerging NRs belonging to the class of transition metal trichalcogenides which provide ultra-high electron mobility and highly anisotropic quasi-1D properties. In addition, width-, edge-shape-, and functionalization-dependent electronic and mechanical properties of blackphosphorus, a monoatomic anisotropic material, and studies on NRs of group IV elements (silicene, germanene, and stanene) are reviewed. Observation of substrate-independent quantum well states, edge and width dependent properties, the topological phase of silicene NRs are reviewed. In addition, H-2 concentration-dependent transport properties and anisotropic dielectric function of GeNRs and electric field and strain sensitive I-V characteristics of SnNRs are reviewed. We review both experimental and theoretical studies on the NRs of group III-V compounds. While defect and N-termination dependent conductance are highlighted for boron nitride NRs, aluminum nitride NRs are of importance due to their dangling bond, electric field, and strain dependent electronic and magnetic properties. Finally, superlattice structure of NRs of GaN/AlN, Si/Ge, G/BN, and MoS2/WS2 is reviewed. Published by AIP Publishing. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
Amer inst physics |
Place of Publication |
Melville |
Editor |
|
|
| |
Language |
|
Wos |
000390443800013 |
Publication Date |
2016-11-14 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1931-9401 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
13.667 |
Times cited |
63 |
Open Access |
|
|
| |
Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. acknowledges the support from Bilim Akademisi-The Science Academy, Turkey under the BAGEP program. R.T.S. acknowledges the support from TUBITAK through Project No. 114F397. F.M.P. was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program. ; |
Approved |
Most recent IF: 13.667 |
|
| |
Call Number |
UA @ lucian @ c:irua:140299 |
Serial |
4457 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Hafiz, H.; Suzuki, K.; Barbiellini, B.; Orikasa, Y.; Callewaert, V.; Kaprzyk, S.; Itou, M.; Yamamoto, K.; Yamada, R.; Uchimoto, Y.; Sakurai, Y.; Sakurai, H.; Bansil, A. |
|
| |
Title |
Visualizing redox orbitals and their potentials in advanced lithium-ion battery materials using high-resolution x-ray Compton scattering |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Science Advances |
Abbreviated Journal |
Sci. Adv. |
|
| |
Volume |
3 |
Issue |
8 |
Pages |
e1700971 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
|
| |
Abstract |
Reduction-oxidation (redox) reactions are the key processes that underlie the batteries powering smartphones, laptops, and electric cars. A redox process involves transfer of electrons between two species. For example, in a lithium-ion battery, current is generated when conduction electrons from the lithium anode are transferred to the redox orbitals of the cathode material. The ability to visualize or image the redox orbitals and how these orbitals evolve under lithiation and delithiation processes is thus of great fundamental and practical interest for understanding the workings of battery materials. We show that inelastic scattering spectroscopy using high-energy x-ray photons (Compton scattering) can yield faithful momentum space images of the redox orbitals by considering lithium iron phosphate (LiFePO4 or LFP) as an exemplar cathode battery material. Our analysis reveals a new link between voltage and the localization of transition metal 3d orbitals and provides insight into the puzzling mechanism of potential shift and how it is connected to the modification of the bond between the transition metal and oxygen atoms. Our study thus opens a novel spectroscopic pathway for improving the performance of battery materials. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000411589900055 |
Publication Date |
2017-08-24 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2375-2548 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
|
Times cited |
9 |
Open Access |
|
|
| |
Notes |
The work at Northeastern University was supported by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences (grant no. DE-FG02-07ER46352) and benefited from the Northeastern University’s Advanced Scientific Computation Center and the National Energy Research Scientific Computing Center supercomputing center through DOE grant no. DEAC02-05CH11231. The work at Gunma University, Japan Synchrotron Radiation Research Institute (JASRI), and Kyoto University was supported by the Japan Science and Technology Agency. K.S. was supported by Grant-in-Aid for Young Scientists (B) from MEXT KAKENHI under grant nos. 24750065 and 15K17873. The Compton scattering experiments were performed with the approval of JASRI (proposal no. 2014A1289). V.C. was supported by the FWO-Vlaanderen through project no. G. 1161 0224.14N. |
Approved |
Most recent IF: NA |
|
| |
Call Number |
CMT @ cmt @c:irua:145034 |
Serial |
4637 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Moors, K.; Contino, A.; Van de Put, M.L.; Vandenberghe, W.G.; Fischetti, M., V; Magnus, W.; Sorée, B. |
|
| |
Title |
Theoretical study of scattering in graphene ribbons in the presence of structural and atomistic edge roughness |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
Physical review materials |
Abbreviated Journal |
|
|
| |
Volume |
3 |
Issue |
2 |
Pages |
024001 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
We investigate the diffusive electron-transport properties of charge-doped graphene ribbons and nanoribbons with imperfect edges. We consider different regimes of edge scattering, ranging from wide graphene ribbons with (partially) diffusive edge scattering to ribbons with large width variations and nanoribbons with atomistic edge roughness. For the latter, we introduce an approach based on pseudopotentials, allowing for an atomistic treatment of the band structure and the scattering potential, on the self-consistent solution of the Boltzmann transport equation within the relaxation-time approximation and taking into account the edge-roughness properties and statistics. The resulting resistivity depends strongly on the ribbon orientation, with zigzag (armchair) ribbons showing the smallest (largest) resistivity and intermediate ribbon orientations exhibiting intermediate resistivity values. The results also show clear resistivity peaks, corresponding to peaks in the density of states due to the confinement-induced subband quantization, except for armchair-edge ribbons that show a very strong width dependence because of their claromatic behavior. Furthermore, we identify a strong interplay between the relative position of the two valleys of graphene along the transport direction, the correlation profile of the atomistic edge roughness, and the chiral valley modes, leading to a peculiar strongly suppressed resistivity regime, most pronounced for the zigzag orientation. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000458161800001 |
Publication Date |
2019-02-06 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2475-9953 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
|
Times cited |
4 |
Open Access |
|
|
| |
Notes |
; We acknowledge the Research Foundation – Flanders (FWO) for supporting K.M.'s research visit at the University of Texas at Dallas, as well as the support by the National Research Fund Luxembourg (FNR) with ATTRACT Grant No. 7556175. ; |
Approved |
Most recent IF: NA |
|
| |
Call Number |
UA @ admin @ c:irua:157499 |
Serial |
5235 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Litzius, K.; Leliaert, J.; Bassirian, P.; Rodrigues, D.; Kromin, S.; Lemesh, I.; Zazvorka, J.; Lee, K.-J.; Mulkers, J.; Kerber, N.; Heinze, D.; Keil, N.; Reeve, R.M.; Weigand, M.; Van Waeyenberge, B.; Schuetz, G.; Everschor-Sitte, K.; Beach, G.S.D.; Klaeui, M. |
|
| |
Title |
The role of temperature and drive current in skyrmion dynamics |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Nature Electronics |
Abbreviated Journal |
|
|
| |
Volume |
3 |
Issue |
1 |
Pages |
30-36 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
Magnetic skyrmions are topologically stabilized nanoscale spin structures that could be of use in the development of future spintronic devices. When a skyrmion is driven by an electric current it propagates at an angle relative to the flow of current-known as the skyrmion Hall angle (SkHA)-that is a function of the drive current. This drive dependence, as well as thermal effects due to Joule heating, could be used to tailor skyrmion trajectories, but are not well understood. Here we report a study of skyrmion dynamics as a function of temperature and drive amplitude. We find that the skyrmion velocity depends strongly on temperature, while the SkHA does not and instead evolves differently in the low- and high-drive regimes. In particular, the maximum skyrmion velocity in ferromagnetic devices is limited by a mechanism based on skyrmion surface tension and deformation (where the skyrmion transitions into a stripe). Our mechanism provides a complete description of the SkHA in ferromagnetic multilayers across the full range of drive strengths, illustrating that skyrmion trajectories can be engineered for device applications. An analysis of skyrmion dynamics at different temperatures and electric drive currents is used to develop a complete description of the skyrmion Hall angle in ferromagnetic multilayers from the creep to the flow regime and illustrates that skyrmion trajectories can be engineered for device applications. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000510860800012 |
Publication Date |
2020-01-24 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
|
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 @ admin @ c:irua:167863 |
Serial |
6625 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Tiwari, S.; Vanherck, J.; Van de Put, M.L.; Vandenberghe, W.G.; Sorée, B. |
|
| |
Title |
Computing Curie temperature of two-dimensional ferromagnets in the presence of exchange anisotropy |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Physical review research |
Abbreviated Journal |
|
|
| |
Volume |
3 |
Issue |
4 |
Pages |
043024 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
We compare three first-principles methods of calculating the Curie temperature in two-dimensional (2D) ferromagnetic materials (FM), modeled using the Heisenberg model, and propose a simple formula for estimating the Curie temperature with high accuracy that works for all common 2D lattice types. First, we study the effect of exchange anisotropy on the Curie temperature calculated using the Monte Carlo (MC), the Green's function, and the renormalized spin-wave (RNSW) methods. We find that the Green's function method overestimates the Curie temperature in high-anisotropy regimes compared to the MC method, whereas the RNSW method underestimates the Curie temperature compared to the MC and the Green's function methods. Next, we propose a closed-form formula for calculating the Curie temperature of 2D FMs, which provides an estimate of the Curie temperature that is greatly improved over the mean-field expression for magnetic material screening. We apply the closed-form formula to predict the Curie temperature 2D magnets screened from the C2DB database and discover several high Curie temperature FMs, with Fe2F2 and MoI2 emerging as the most promising 2D ferromagnets. Finally, by comparing to experimental results for CrI3, CrCl3, and CrBr3, we conclude that for small effective anisotropies, the Green's-function-based equations are preferable, while for larger anisotropies, MC-based results are more predictive. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000707506500001 |
Publication Date |
2021-10-11 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
|
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
|
Times cited |
|
Open Access |
OpenAccess |
|
| |
Notes |
|
Approved |
Most recent IF: NA |
|
| |
Call Number |
UA @ admin @ c:irua:182522 |
Serial |
6975 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Iyikanat, F.; Sahin, H.; Senger, R.T.; Peeters, F.M. |
|
| |
Title |
Ag and Au atoms intercalated in bilayer heterostructures of transition metal dichalcogenides and graphene |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
APL materials |
Abbreviated Journal |
Apl Mater |
|
| |
Volume |
2 |
Issue |
9 |
Pages |
092801 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
|
| |
Abstract |
The diffusive motion of metal nanoparticles Au and Ag on monolayer and between bilayer heterostructures of transition metal dichalcogenides and graphene are investigated in the framework of density functional theory. We found that the minimum energy barriers for diffusion and the possibility of cluster formation depend strongly on both the type of nanoparticle and the type of monolayers and bilayers. Moreover, the tendency to form clusters of Ag and Au can be tuned by creating various bilayers. Tunability of the diffusion characteristics of adatoms in van der Waals heterostructures holds promise for controllable growth of nanostructures. (C) 2014 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000342568000020 |
Publication Date |
2014-08-28 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2166-532X |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.335 |
Times cited |
10 |
Open Access |
|
|
| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. H.S. is supported by a FWO Pegasus Marie Curie Fellowship. F.I. and R.T.S. acknowledge the support from TUBITAK Project No. 111T318. ; |
Approved |
Most recent IF: 4.335; 2014 IF: NA |
|
| |
Call Number |
UA @ lucian @ c:irua:119950 |
Serial |
82 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Shanenko, A.A.; Croitoru, M.D.; Mints, R.G.; Peeters, F.M. |
|
| |
Title |
Andreev-type states induced by quantum confinement |
Type |
A1 Journal article |
| |
Year |
2008 |
Publication |
Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques |
Abbreviated Journal |
J Surf Investig-X-Ra |
|
| |
Volume |
2 |
Issue |
4 |
Pages |
611-615 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Electron microscopy for materials research (EMAT) |
|
| |
Abstract |
The properties of a clean superconductor with nanoscale dimensions are governed by quantum confinement of the electrons. This results in a spatially inhomogeneous superconducting condensate and in the formation of new Andreev-type quasiparticle states. These states are mainly located beyond regions where the superconducting condensate is enhanced. A numerical self-consistent solution of the Bogoliubov-de Gennes equations for a cylindrical metallic nanowire shows that these new Andreev-type states decrease the ratio of the energy gap to the critical temperature. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000262864600021 |
Publication Date |
2008-08-09 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1027-4510;1819-7094; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
|
Times cited |
1 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: NA |
|
| |
Call Number |
UA @ lucian @ c:irua:75991 |
Serial |
113 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Hai, G.Q.; Studart, N.; Marques, G.E.; Peeters, F.M.; Koenraad, P.M. |
|
| |
Title |
Effects of intersubband interaction on multisubband electron transport in single and double quantum wells |
Type |
A1 Journal article |
| |
Year |
1998 |
Publication |
Physica. E: Low-dimensional systems and nanostructures |
Abbreviated Journal |
Physica E |
|
| |
Volume |
2 |
Issue |
|
Pages |
222-227 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
|
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
North-Holland |
Place of Publication |
Amsterdam |
Editor |
|
|
| |
Language |
|
Wos |
000075383500047 |
Publication Date |
2002-07-25 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1386-9477; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.221 |
Times cited |
3 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 2.221; 1998 IF: NA |
|
| |
Call Number |
UA @ lucian @ c:irua:24184 |
Serial |
864 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Ibrahim, I.S.; Schweigert, V.A.; Peeters, F.M. |
|
| |
Title |
Electrical transport through magnetic barriers |
Type |
A1 Journal article |
| |
Year |
1998 |
Publication |
Physica. E: Low-dimensional systems and nanostructures |
Abbreviated Journal |
Physica E |
|
| |
Volume |
2 |
Issue |
|
Pages |
899-903 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
|
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
North-Holland |
Place of Publication |
Amsterdam |
Editor |
|
|
| |
Language |
|
Wos |
000075383500184 |
Publication Date |
2002-07-25 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1386-9477; |
ISBN |
|
Additional Links |
UA library record; WoS full record |
|
| |
Impact Factor |
2.221 |
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 2.221; 1998 IF: NA |
|
| |
Call Number |
UA @ lucian @ c:irua:24187 |
Serial |
896 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Çakir, D.; Sevik, C.; Peeters, F.M. |
|
| |
Title |
Engineering electronic properties of metal-MoSe2 interfaces using self-assembled monolayers |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
Journal of materials chemistry C : materials for optical and electronic devices |
Abbreviated Journal |
J Mater Chem C |
|
| |
Volume |
2 |
Issue |
46 |
Pages |
9842-9849 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
Metallic contacts are critical components of electronic devices and the presence of a large Schottky barrier is detrimental for an optimal device operation. Here, we show by using first-principles calculations that a self-assembled monolayer (SAM) of polar molecules between the metal electrode and MoSe2 monolayer is able to convert the Schottky contact into an almost Ohmic contact. We choose -CH3 and -CF3 terminated short-chain alkylthiolate (i.e. SCH3 and fluorinated alkylthiolates (SCF3)) based SAMs to test our approach. We consider both high (Au) and low (Sc) work function metals in order to thoroughly elucidate the role of the metal work function. In the case of Sc, the Fermi level even moves into the conduction band of the MoSe2 monolayer upon SAM insertion between the metal surface and the MoSe2 monolayer, and hence possibly switches the contact type from Schottky to Ohmic. The usual Fermi level pinning at the metal-transition metal dichalcogenide (TMD) contact is shown to be completely removed upon the deposition of a SAM. Systematic analysis indicates that the work function of the metal surface and the energy level alignment between the metal electrode and the TMD monolayer can be tuned significantly by using SAMs as a buffer layer. These results clearly indicate the vast potential of the proposed interface engineering to modify the physical and chemical properties of MoSe2. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000344998700007 |
Publication Date |
2014-10-16 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2050-7526;2050-7534; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
5.256 |
Times cited |
22 |
Open Access |
|
|
| |
Notes |
; Part of this work is supported by the Flemish Science Foundation (FWO-VI) and the Methusalem foundation of the Flemish Government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). D. C. is supported by a FWO Pegasus-short Marie Curie Fellowship. C. S. acknowledges the support from Scientific and Technological Research Council of Turkey (TUBITAK 113F096), Anadolu University (BAP-1306F281, -1404F158) and Turkish Academy of Science (TUBA). ; |
Approved |
Most recent IF: 5.256; 2014 IF: 4.696 |
|
| |
Call Number |
UA @ lucian @ c:irua:122157 |
Serial |
1046 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Varykhalov, A.; Marchenko, D.; Sanchez-Barriga, J.; Scholz, M.R.; Verberck, B.; Trauzettel, B.; Wehling, T.O.; Carbone, C.; Rader, O. |
|
| |
Title |
Intact dirac cones at broken sublattice symmetry : photoemission study of graphene on Ni and Co |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Physical review X |
Abbreviated Journal |
Phys Rev X |
|
| |
Volume |
2 |
Issue |
4 |
Pages |
041017-10 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
The appearance of massless Dirac fermions in graphene requires two equivalent carbon sublattices of trigonal shape. While the generation of an effective mass and a band gap at the Dirac point remains an unresolved problem for freestanding extended graphene, it is well established by breaking translational symmetry by confinement and by breaking sublattice symmetry by interaction with a substrate. One of the strongest sublattice-symmetry-breaking interactions with predicted and measured band gaps ranging from 400 meV to more than 3 eV has been attributed to the interfaces of graphene with Ni and Co, which are also promising spin-filter interfaces. Here, we apply angle-resolved photoemission to epitaxial graphene on Ni (111) and Co(0001) to show the presence of intact Dirac cones 2.8 eV below the Fermi level. Our results challenge the common belief that the breaking of sublattice symmetry by a substrate and the opening of the band gap at the Dirac energy are in a straightforward relation. A simple effective model of a biased bilayer structure composed of graphene and a sublattice-symmetry-broken layer, corroborated by density-functional-theory calculations, demonstrates the general validity of our conclusions. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
College Park, Md |
Editor |
|
|
| |
Language |
|
Wos |
000312703200001 |
Publication Date |
2012-12-22 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2160-3308; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
12.789 |
Times cited |
86 |
Open Access |
|
|
| |
Notes |
; A. V. acknowledges helpful discussions with N. Sandler. This work was supported by SPP 1459 of the Deutsche Forschungsgemeinschaft. B. V. acknowledges support from the Research Foundation Flanders (FWO-Vlaanderen). B. T. and T. O. W. would like to thank the KITP at Santa Barbara for hospitality during the completion of this work. ; |
Approved |
Most recent IF: 12.789; 2012 IF: 6.711 |
|
| |
Call Number |
UA @ lucian @ c:irua:105964 |
Serial |
1677 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Lakrimi, M.; Khym, S.; Symons, D.M.; Nicholas, R.J.; Peeters, F.M.; Mason, N.J.; Walker, P.J. |
|
| |
Title |
Mini-gaps and novel giant negative magnetoresistance in InAs/GaSb semimetallic superlattice |
Type |
A1 Journal article |
| |
Year |
1998 |
Publication |
Physica. E: Low-dimensional systems and nanostructures |
Abbreviated Journal |
Physica E |
|
| |
Volume |
2 |
Issue |
|
Pages |
363-367 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
|
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
North-Holland |
Place of Publication |
Amsterdam |
Editor |
|
|
| |
Language |
|
Wos |
000075383500076 |
Publication Date |
2002-07-25 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1386-9477; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.221 |
Times cited |
1 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 2.221; 1998 IF: NA |
|
| |
Call Number |
UA @ lucian @ c:irua:24186 |
Serial |
2083 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Wang, Y.J.; Nichel, H.A.; McCombe, B.D.; Peeters, F.M.; Shi, J.M.; Hai, G.Q.; Wu, X.G.; Eustis, T.J.; Schaff, W. |
|
| |
Title |
Resonant magnetopolaron effect in GaAs/AlGaAs multiple quantum well structures |
Type |
A1 Journal article |
| |
Year |
1998 |
Publication |
Physica. E: Low-dimensional systems and nanostructures |
Abbreviated Journal |
Physica E |
|
| |
Volume |
2 |
Issue |
|
Pages |
161-165 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
|
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
North-Holland |
Place of Publication |
Amsterdam |
Editor |
|
|
| |
Language |
|
Wos |
000075383500034 |
Publication Date |
2002-07-25 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1386-9477; |
ISBN |
|
Additional Links |
UA library record; WoS full record |
|
| |
Impact Factor |
2.221 |
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 2.221; 1998 IF: NA |
|
| |
Call Number |
UA @ lucian @ c:irua:24185 |
Serial |
2888 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Symons, D.M.; Peeters, F.M.; Lakrimi, M.; Khym, S.; Portal, J.C.; Mason, N.J.; Nicholas, R.J.; Walker, P.J. |
|
| |
Title |
Theory of the band mixing induced negative magnetoresistance in broken gap superlattices |
Type |
A1 Journal article |
| |
Year |
1998 |
Publication |
Physica. E: Low-dimensional systems and nanostructures |
Abbreviated Journal |
Physica E |
|
| |
Volume |
2 |
Issue |
|
Pages |
353-357 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
|
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
North-Holland |
Place of Publication |
Amsterdam |
Editor |
|
|
| |
Language |
|
Wos |
000075383500074 |
Publication Date |
2002-07-25 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1386-9477; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.221 |
Times cited |
4 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 2.221; 1998 IF: NA |
|
| |
Call Number |
UA @ lucian @ c:irua:24183 |
Serial |
3620 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Ozaydin, H.D.; Sahin, H.; Kang, J.; Peeters, F.M.; Senger, R.T. |
|
| |
Title |
Electronic and magnetic properties of 1T-TiSe2 nanoribbons |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
2D materials |
Abbreviated Journal |
2D Mater |
|
| |
Volume |
2 |
Issue |
2 |
Pages |
044002 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
Motivated by the recent synthesis of single layer TiSe2, we used state-of-the-art density functional theory calculations, to investigate the structural and electronic properties of zigzag and armchair-edged nanoribbons (NRs) of this material. Our analysis reveals that, differing from ribbons of other ultra-thin materials such as graphene, TiSe2 NRs have some distinctive properties. The electronic band gap of the NRs decreases exponentially with the width and vanishes for ribbons wider than 20 angstrom. For ultranarrow zigzag-edged NRs we find odd-even oscillations in the band gap width, although their band structures show similar features. Moreover, our detailed magnetic-ground-state analysis reveals that zigzag and armchair edged ribbons have non-magnetic ground states. Passivating the dangling bonds with hydrogen at the edges of the structures influences the band dispersion. Our results shed light on the characteristic properties of T phase NRs of similar crystal structures. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
IOP Publishing |
Place of Publication |
Bristol |
Editor |
|
|
| |
Language |
|
Wos |
000368936600005 |
Publication Date |
2015-10-13 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2053-1583 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
6.937 |
Times cited |
20 |
Open Access |
|
|
| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAK-BIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). HS is supported by a FWO Pegasus Long Marie Curie Fellowship. JK is supported by a FWO Pegasus Short Marie Curie Fellowship. HDO, HS and RTS acknowledge the support from TUBITAK through project 114F397. ; |
Approved |
Most recent IF: 6.937; 2015 IF: NA |
|
| |
Call Number |
UA @ lucian @ c:irua:131602 |
Serial |
4169 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
De Clercq, M.; Moors, K.; Sankaran, K.; Pourtois, G.; Dutta, S.; Adelmann, C.; Magnus, W.; Sorée, B. |
|
| |
Title |
Resistivity scaling model for metals with conduction band anisotropy |
Type |
A1 Journal article |
| |
Year |
2018 |
Publication |
Physical review materials |
Abbreviated Journal |
|
|
| |
Volume |
2 |
Issue |
3 |
Pages |
033801 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
It is generally understood that the resistivity of metal thin films scales with film thickness mainly due to grain boundary and boundary surface scattering. Recently, several experiments and ab initio simulations have demonstrated the impact of crystal orientation on resistivity scaling. The crystal orientation cannot be captured by the commonly used resistivity scaling models and a qualitative understanding of its impact is currently lacking. In this work, we derive a resistivity scaling model that captures grain boundary and boundary surface scattering as well as the anisotropy of the band structure. The model is applied to Cu and Ru thin films, whose conduction bands are (quasi-) isotropic and anisotropic, respectively. After calibrating the anisotropy with ab initio simulations, the resistivity scaling models are compared to experimental resistivity data and a renormalization of the fitted grain boundary reflection coefficient can be identified for textured Ru. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
American Physical Society |
Place of Publication |
College Park, Md |
Editor |
|
|
| |
Language |
|
Wos |
000426787600001 |
Publication Date |
2018-03-07 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2475-9953 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
|
Times cited |
|
Open Access |
|
|
| |
Notes |
; The authors acknowledge the support by the Fonds National de la Recherche Luxembourg (ATTRACT Grant No. 7556175). ; |
Approved |
Most recent IF: NA |
|
| |
Call Number |
UA @ lucian @ c:irua:149866UA @ admin @ c:irua:149866 |
Serial |
4947 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Andelkovic, M.; Covaci, L.; Peeters, F.M. |
|
| |
Title |
DC conductivity of twisted bilayer graphene: Angle-dependent transport properties and effects of disorder |
Type |
A1 Journal article |
| |
Year |
2018 |
Publication |
Physical review materials |
Abbreviated Journal |
|
|
| |
Volume |
2 |
Issue |
3 |
Pages |
034004 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
The in-plane dc conductivity of twisted bilayer graphene is calculated using an expansion of the real-space Kubo-Bastin conductivity in terms of Chebyshev polynomials. We investigate within a tight-binding approach the transport properties as a function of rotation angle, applied perpendicular electric field, and vacancy disorder. We find that for high-angle twists, the two layers are effectively decoupled, and the minimum conductivity at the Dirac point corresponds to double the value observed in monolayer graphene. This remains valid even in the presence of vacancies, hinting that chiral symmetry is still preserved. On the contrary, for low twist angles, the conductivity at the Dirac point depends on the twist angle and is not protected in the presence of disorder. Furthermore, for low angles and in the presence of an applied electric field, we find that the chiral boundary states emerging between AB and BA regions contribute to the dc conductivity, despite the appearance of localized states in the AA regions. The results agree qualitatively with recent transport experiments in low-angle twisted bilayer graphene. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
American Physical Society |
Place of Publication |
College Park, Md |
Editor |
|
|
| |
Language |
|
Wos |
000427822700002 |
Publication Date |
2018-03-20 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2475-9953 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
|
Times cited |
27 |
Open Access |
|
|
| |
Notes |
; We acknowledge financial support from the graphene FLAG-ERA project TRANS2DTMD. ; |
Approved |
Most recent IF: NA |
|
| |
Call Number |
UA @ lucian @ c:irua:150838UA @ admin @ c:irua:150838 |
Serial |
4964 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Hai, G.-Q.; Candido, L.; Brito, B.G.A.; Peeters, F.M. |
|
| |
Title |
Electron pairing: from metastable electron pair to bipolaron |
Type |
A1 Journal article |
| |
Year |
2018 |
Publication |
Journal of physics communications |
Abbreviated Journal |
|
|
| |
Volume |
2 |
Issue |
3 |
Pages |
Unsp 035017 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
Starting from the shell structure in atoms and the significant correlation within electron pairs, we distinguish the exchange-correlation effects between two electrons of opposite spins occupying the same orbital from the average correlation among many electrons in a crystal. In the periodic potential of the crystal with lattice constant larger than the effective Bohr radius of the valence electrons, these correlated electron pairs can form a metastable energy band above the corresponding single-electron band separated by an energy gap. In order to determine if these metastable electron pairs can be stabilized, we calculate the many-electron exchange-correlation renormalization and the polaron correction to the two-band system with single electrons and electron pairs. We find that the electron-phonon interaction is essential to counterbalance the Coulomb repulsion and to stabilize the electron pairs. The interplay of the electron-electron and electron-phonon interactions, manifested in the exchange-correlation energies, polaron effects, and screening, is responsible for the formation of electron pairs (bipolarons) that are located on the Fermi surface of the single-electron band. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
IOP Publishing |
Place of Publication |
Bristol |
Editor |
|
|
| |
Language |
|
Wos |
000434996900022 |
Publication Date |
2018-02-13 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2399-6528 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
|
Times cited |
9 |
Open Access |
|
|
| |
Notes |
; This work was supported by the Brazilian agencies FAPESP and CNPq. GQH would like to thank Prof. Bangfen Zhu for his invaluable support and expert advice. ; |
Approved |
Most recent IF: NA |
|
| |
Call Number |
UA @ lucian @ c:irua:152079UA @ admin @ c:irua:152079 |
Serial |
5022 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Kalashami, H.G.; Neek-Amal, M.; Peeters, F.M. |
|
| |
Title |
Slippage dynamics of confined water in graphene oxide capillaries |
Type |
A1 Journal article |
| |
Year |
2018 |
Publication |
Physical review materials |
Abbreviated Journal |
|
|
| |
Volume |
2 |
Issue |
7 |
Pages |
074004 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
The permeation of water between neighboring graphene oxide (GO) flakes, i.e., 2D nanochannels, are investigated using a simple model for the GO membrane. We simulate the hydrophilic behavior of nanocapillaries and study the effect of surface charge on the dynamical properties of water flow and the influence of Na+ and Cl- ions on water permeation. Our approach is based on extensive equilibrium molecular dynamics simulations to obtain a better understanding of water permeation through charged nanochannels in the presence of ions. We found significant change in the slippage dynamics of confined water such as a profound increase in viscosity/slip length with increasing charges over the surface. The slip length decreases one order of magnitude (i.e., 1/30) with increasing density of surface charge, while it increases by a factor of 2 with ion concentration. We found that commensurability induced by nanoconfinement plays an important role on the intrinsic dynamical properties of water. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
American Physical Society |
Place of Publication |
College Park, Md |
Editor |
|
|
| |
Language |
|
Wos |
000439435200006 |
Publication Date |
2018-07-23 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2475-9953 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
|
Times cited |
1 |
Open Access |
|
|
| |
Notes |
; We acknowledge fruitful discussions with Andre K. Geim, Irina Grigorieva, and Rahul R. Nair. This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program. ; |
Approved |
Most recent IF: NA |
|
| |
Call Number |
UA @ lucian @ c:irua:152409UA @ admin @ c:irua:152409 |
Serial |
5128 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Benito Llorens, J.; Embon, L.; Correa, A.; Gonzalez, J.D.; Herrera, E.; Guillamon, I.; Luccas, R.F.; Azpeitia, J.; Mompean, F.J.; Garcia-Hernandez, M.; Munuera, C.; Aragon Sanchez, J.; Fasano, Y.; Milošević, M.V.; Suderow, H.; Anahory, Y. |
|
| |
Title |
Observation of a gel of quantum vortices in a superconductor at very low magnetic fields |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Physical review research |
Abbreviated Journal |
|
|
| |
Volume |
2 |
Issue |
1 |
Pages |
013329 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
A gel consists of a network of particles or molecules formed for example using the sol-gel process, by which a solution transforms into a porous solid. Particles or molecules in a gel are mainly organized on a scaffold that makes up a porous system. Quantized vortices in type-II superconductors mostly form spatially homogeneous ordered or amorphous solids. Here we present high-resolution imaging of the vortex lattice displaying dense vortex clusters separated by sparse or entirely vortex-free regions in beta-Bi2Pd superconductor. We find that the intervortex distance diverges upon decreasing the magnetic field and that vortex lattice images follow a multifractal behavior. These properties, characteristic of gels, establish the presence of a novel vortex distribution, distinctly different from the well-studied disordered and glassy phases observed in high-temperature and conventional superconductors. The observed behavior is caused by a scaffold of one-dimensional structural defects with enhanced stress close to the defects. The vortex gel might often occur in type-II superconductors at low magnetic fields. Such vortex distributions should allow to considerably simplify control over vortex positions and manipulation of quantum vortex states. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000602698100008 |
Publication Date |
2020-03-18 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
|
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
|
Times cited |
14 |
Open Access |
|
|
| |
Notes |
; We acknowledge support, discussions and critical reading of the manuscript from Eli Zeldov, who also devised and setup the SOT system. We also acknowledge critical reading and suggestions of Vladimir Kogan and Alexander Buzdin. Work performed in Spain was supported by the MINECO (FIS2017-84330-R, MAT2017-87134-C2-2-R, RYC-2014-16626 and RYC-2014-15093) and by the Region of Madrid through programs NANOFRONTMAG-CM (S2013/MIT-2850) and MAD2D-CM (S2013/ MIT-3007). The SEGAINVEX at UAM is also acknowledged as well as PEOPLE, Graphene Flagship, NMP programs of EU (Grant Agreements FP7-PEOPLE-2013-CIG 618321, 604391 and AMPHIBIAN H2020-NMBP-03-2016 NMP3-SL 2012-310516). Work in Israel was supported by the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation program (Grant No. 802952). Y.F. acknowledges the support of grant PICT 2017-2182 from the ANPCyT. R.F.L. acknowledges the support of grant PICT 2017-2898 from the ANPCyT. E.H. acknowledges support of Departamento Administrativo de Ciencia, Tecnologia e Innovacion, COLCIENCIAS (Colombia) Programa de estancias Postdoctorales convocatoria 784-2017 and the Cluster de investigacin en ciencias y tecnologas convergentes de la Universidad Central (Colombia). I.G. was supported by the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation program (Grant No. 679080). M.V.M. acknowledges support from Research FoundationFlanders (FWO). The international collaboration on this work was fostered by the EU-COST Action CA16218 Nanoscale Coherent Hybrid Devices for Superconducting Quantum Technologies (NANOCOHYBRI). J.D.G. and M.V.M. gratefully acknowledge support from the Research Fund (FONCIENCIAS) of Universidad del Magdalena. ; |
Approved |
Most recent IF: NA |
|
| |
Call Number |
UA @ admin @ c:irua:175138 |
Serial |
6694 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Yorulmaz, U.; Demiroglu, I.; Cakir, D.; Gulseren, O.; Sevik, C. |
|
| |
Title |
A systematicalab-initioreview of promising 2D MXene monolayers towards Li-ion battery applications |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
JPhys Energy |
Abbreviated Journal |
|
|
| |
Volume |
2 |
Issue |
3 |
Pages |
032006 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
|
| |
Abstract |
Two-dimensional materials have been attracting increasing interests because of their outstanding properties for Lithium-ion battery applications. In particular, a material family called MXenes (Mn+1Cn, where n = 1, 2, 3) have been recently attracted immense interest in this respect due to their incomparable fast-charging properties and high capacity promises. In this article, we review the state-of-the-art computational progress on Li-ion battery applications of MXene materials in accordance with our systematical DFT calculations. Structural, mechanical, dynamical, and electrical properties of 20 distinct MXene (M: Sc, Ti, V, Cr, Nb, Mo, Hf, Ta, W, and Zr) have been discussed. The battery performances of these MXene monolayers are further investigated by Li-ion binding energies, open circuit voltage values, and Li migration energy barriers. The experimental and theoretical progress up to date demonstrates particularly the potential of non-terminated or pristine MXene materials in Li ion-storage applications. Stability analyses show most of the pristine MXenes should be achievable, however susceptible to the development progress on the experimental growth procedures. Among pristine MXenes, Ti2C, V2C, Sc2C, and Zr2C compounds excel with their high charge/discharge rate prospect due to their extremely low Li diffusion energy barriers. Considering also their higher predicted gravimetric capacities, Sc, Ti, V, and Zr containing MXenes are more promising for their utilization in energy storage applications. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000569868600001 |
Publication Date |
2020-07-16 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2515-7655 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
6.9 |
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 6.9; 2020 IF: NA |
|
| |
Call Number |
UA @ admin @ c:irua:193748 |
Serial |
7399 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Siriwardane, E.M.D.; Demiroglu, I.; Sevik, C.; Cakir, D. |
|
| |
Title |
Achieving Fast Kinetics and Enhanced Li Storage Capacity for Ti3C2O2 by Intercalation of Quinone Molecules |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
ACS applied energy materials |
Abbreviated Journal |
|
|
| |
Volume |
2 |
Issue |
2 |
Pages |
1251-1258 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
|
| |
Abstract |
Using first-principles calculations, we demonstrated that high lithium storage capacity and fast kinetics are achieved for Ti3C2O2 by preintercalating organic molecules. As a proof-of-concept, two different quinone molecules, namely 1,4-benzoquinone (C6H4O2) and tetrafluoro-1,4-benzoquinone (C6F4O2) were selected as the molecular linkers to demonstrate the feasibility of this interlayer engineering strategy for energy storage. As compared to Ti3C2O2 bilayer without linker molecules, our pillared structures facilitate a much faster ion transport, promising a higher charge/discharge rate for Li. For example, while the diffusion barrier of a single Li ion within pristine Ti3C2O2 bilayer is at least 1.0 eV, it becomes 0.3 eV in pillared structures, which is comparable and even lower than that of commercial materials. At high Li concentrations, the calculated diffusion barriers are as low as 0.4 eV. Out-of-plane migration of Li ions is hindered due to large barrier energy with a value of around 1-1.35 eV. Concerning storage capacity, we can only intercalate one monolayer of Li within pristine Ti3C2O2 bilayer. In contrast, pillared structures offer significantly higher storage capacity. Our calculations showed that at least two layers of Li can be intercalated between Ti3C2O2 layers without forming bulk Li and losing the pillared structure upon Li loading/unloading. A small change in the in-plane lattice parameters (<0.5%) and volume (<1.0%) and ab initio molecular dynamics simulations prove the stability of the pillared structures against Li intercalation and thermal effects. Intercalated molecules avoid the large contraction/expansion of the whole structure, which is one of the key problems in electrochemical energy storage. Pillared structures allow us to realize electrodes with high capacity and fast kinetics. Our results open new research paths for improving the performance of not only MXenes but also other layered materials for supercapacitor and battery applications. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000459948900037 |
Publication Date |
2019-01-04 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2574-0962 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
|
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
no |
|
| |
Call Number |
UA @ admin @ c:irua:193759 |
Serial |
7414 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Khazaei, M.; Wang, V.; Sevik, C.; Ranjbar, A.; Arai, M.; Yunoki, S. |
|
| |
Title |
Electronic structures of iMAX phases and their two-dimensional derivatives: A family of piezoelectric materials |
Type |
A1 Journal article |
| |
Year |
2018 |
Publication |
Physical review materials |
Abbreviated Journal |
|
|
| |
Volume |
2 |
Issue |
7 |
Pages |
074002 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
Recently, a group of MAX phases, (Mo2/3Y1/3)(2)AlC, (Mo2/3Sc1/3)(2)AlC, (W2/3Sc1/3)(2)AlC,(W2/3Y1/3)(2)AlC, and (V-2/3 Zr-1/3)(2)AlC, with in-plane ordered double transition metals, named iMAX phases, have been synthesized. Experimentally, some of these MAX phases can be chemically exfoliated into two-dimensional (2D) single- or multilayered transition metal carbides, so-called MXenes. Accordingly, the 2D nanostructures derived from iMAX phases are named iMXenes. Here we investigate the structural stabilities and electronic structures of the experimentally discovered iMAX phases and their possible iMXene derivatives. We show that the iMAX phases and their pristine, F, or OH-terminated iMXenes are metallic. However, upon 0 termination, (Mo2/3Y1/3)(2)C, (Mo2/3Sc1/3)(2)C, (W2/3Y1/3)(2)C, and (W2/3Sc1/3)(2)C iMXenes turn into semiconductors. Owing to the absence of centrosymmetry, the semiconducting iMXenes may find applications in piezoelectricity. Our calculations reveal that the semiconducting iMXenes possess giant piezoelectric coefficients as large as 45 x 10(-)(10) C/m. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000438354500001 |
Publication Date |
2018-07-12 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2475-9953 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
|
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
no |
|
| |
Call Number |
UA @ admin @ c:irua:193791 |
Serial |
7876 |
|
| Permanent link to this record |
