[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 remarked on or analyzed, is understood by investigating the perturbative response of the system and by investigating the hybridization of the molecular orbitals near the Fermi level. Furthermore, a link is established
between the sign of the Born effective charge and the process of π backbonding from organic chemistry.
Experiments are proposed to verify the calculated sign of the dynamical charge in these materials. Employing a high-throughput search we also identify other materials that present counterintuitive dynamic charges.
Research Center/Unit :
CESAM - Complex and Entangled Systems from Atoms to Materials - ULiège
Disciplines :
Physics
Author, co-author :
Pike, Nicholas ; Université de Liège > Département de physique > Physique des matériaux et nanostructures
Van Troeye, Benoit
Dewandre, Antoine ; Université de Liège > Département de physique > Physique des matériaux et nanostructures
Petretto, Guido
Gonze, Xavier
Rignanese, Gian-Marco
Verstraete, Matthieu ; Université de Liège > Département de physique > Physique des matériaux et nanostructures
Language :
English
Title :
Origin of the counterintuitive dynamic charge in the transition metal dichalcogenides
Publication date :
May 2017
Journal title :
Physical Review. B
ISSN :
2469-9950
eISSN :
2469-9969
Publisher :
American Physical Society
Volume :
95
Pages :
201106(R)
Peer reviewed :
Peer Reviewed verified by ORBi
Tags :
Tier-1 supercomputer CÉCI : Consortium des Équipements de Calcul Intensif
scite shows how a scientific paper has been cited by providing the context of the citation, a classification describing whether it supports, mentions, or contrasts the cited claim, and a label indicating in which section the citation was made.
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