Unified picture of lattice instabilities in metallic transition metal dichalcogenides

DOI

Transition metal dichalcogenides (TMDs) in the 1T polymorph are subject to a rich variety of periodic lattice distortions, often referred to as charge-density waves (CDWs) when not too strong. We study from first principles the fermiology and phonon dispersion of three representative single-layer transition metal disulfides with different occupation of the t2g subshell: TaS2 (t1 2g), WS2 (t2 2g), and ReS2 (t3 2g) across a broad range of doping levels. While strong electron-phonon interactions are at the heart of these instabilities, we argue that away from half-filling of the t2g subshell, the doping dependence of the calculated CDW wave vector can be explained from simple fermiology arguments, so that a weak-coupling nesting picture is a useful starting point for understanding. On the other hand, when the t2g subshell is closer to half-filling, we show that nesting is irrelevant, while a real-space strong-coupling picture of bonding Wannier functions is more appropriate and simple bond-counting arguments apply. Our study thus provides a unifying picture of lattice distortions in 1T TMDs that bridges the two regimes, while the crossover between these regimes can be attained by tuning the filling of the t2g orbitals.

Identifier
DOI https://doi.org/10.24435/materialscloud:2020.0042/v1
Source https://archive.materialscloud.org/record/2020.0042/v1
Metadata Access https://archive.materialscloud.org/xml?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:373
Provenance
Creator Pasquier, Diego;Yazyev, Oleg V.
Publisher Materials Cloud
Publication Year 2020
Rights info:eu-repo/semantics/openAccess;Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact info@materialscloud.org
Representation
Language en
Resource Type Dataset
Coverage
Discipline Materials Science and Engineering