Origin of the counterintuitive dynamic charge in the transition metal dichalcogenides

[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 :

Pages :

201106(R)

Peer reviewed :

Peer Reviewed verified by ORBi

Tags :

Tier-1 supercomputer
CÉCI : Consortium des Équipements de Calcul Intensif

Funders :

F.R.S.-FNRS - Fonds de la Recherche Scientifique

Available on ORBi :

since 31 May 2017

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