Reference : Counterintuitive Dynamic Charge in Transition Metal Dichalcogenides and structural ch...
Scientific congresses and symposiums : Unpublished conference/Abstract
Physical, chemical, mathematical & earth Sciences : Physics
http://hdl.handle.net/2268/227137
Counterintuitive Dynamic Charge in Transition Metal Dichalcogenides and structural change of their heterostructures
English
Dewandre, Antoine mailto [Université de Liège - ULiège > Département de physique > Physique des matériaux et nanostructures >]
Pike, Nicholas mailto [Université de Liège - ULiège > Département de physique > Physique des matériaux et nanostructures >]
Ratz, Thomas mailto [Université de Liège - ULiège > > > Master sc. phys., à fin.]
Chaltin, François mailto [Université de Liège - ULiège > > > Master sc. phys., à fin.]
Van troeye, Benoit [Université Catholique de Louvain - UCL > > > >]
Petretto, Guido [Université Catholique de Louvain - UCL > > > >]
Gonze, Xavier [Université Catholique de Louvain - UCL > > > >]
Rignanese, Gian-Marco [Université Catholique de Louvain - UCL > > > >]
Verstraete, Matthieu mailto [Université de Liège - ULiège > Département de physique > Physique des matériaux et nanostructures >]
5-Mar-2018
http://meetings.aps.org/Meeting/MAR18/Session/B36.3
No
No
International
APS March Meeting 2018
5–9 mars 2018
American Physical Society
Los Angeles
Etats-Unis
[en] Despite numerous studies of transition metal dichalcogenides, the diversity of their chemical bonding characteristics and charge transfer is not well understood. Based on density functional theory we investigate their static and dynamic charges. The dynamic charge of the transition metal dichalcogenides with trigonal symmetry are anomalously large, while in their hexagonally symmetric counterparts, we even observe a counterintuitive sign, i.e., the transition metal takes a negative charge, opposite to its static charge. This phenomenon, so far never analyzed, is understood by investigating the perturbative response of the system and by investigating the hybridization of the molecular orbitals near the Fermi level. Employing a high-throughput search we also identify other materials that present counterintuitive dynamic charges. Finally, heterostructures of symmetry-equivalent Dichalcogenides are investigated.
Uliege
Researchers
http://hdl.handle.net/2268/227137

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