<?xml version='1.0' encoding='utf-8'?> <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd"> <dc:creator>Pasquier, Diego</dc:creator> <dc:creator>Yazyev, Oleg V.</dc:creator> <dc:date>2020-04-28</dc:date> <dc:description>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.</dc:description> <dc:identifier>https://archive.materialscloud.org/record/2020.0042/v1</dc:identifier> <dc:identifier>doi:10.24435/materialscloud:2020.0042/v1</dc:identifier> <dc:identifier>mcid:2020.0042/v1</dc:identifier> <dc:identifier>oai:materialscloud.org:373</dc:identifier> <dc:language>en</dc:language> <dc:publisher>Materials Cloud</dc:publisher> <dc:rights>info:eu-repo/semantics/openAccess</dc:rights> <dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights> <dc:subject>transition metal dichalcogenides</dc:subject> <dc:subject>charge density wave</dc:subject> <dc:subject>lattice distortion</dc:subject> <dc:subject>Fermi surface nesting</dc:subject> <dc:subject>phonons</dc:subject> <dc:subject>susceptibility</dc:subject> <dc:subject>chemical bonding</dc:subject> <dc:subject>Wannier functions</dc:subject> <dc:subject>EPFL</dc:subject> <dc:title>Unified picture of lattice instabilities in metallic transition metal dichalcogenides</dc:title> <dc:type>Dataset</dc:type> </oai_dc:dc>