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research article

Unified picture of lattice instabilities in metallic transition metal dichalcogenides

Pasquier, Diego  
•
Yazyev, Oleg V.  
November 15, 2019
Physical Review B

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 t(2g) subshell: WS2 (t(2g)), WS2 (t(2g)(2)), and ReS2 (t(2g)(3)) 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 t(2g) 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 t(2g) 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 t(2g) orbitals.

  • Details
  • Metrics
Type
research article
DOI
10.1103/PhysRevB.100.201103
Web of Science ID

WOS:000496924800001

Author(s)
Pasquier, Diego  
•
Yazyev, Oleg V.  
Date Issued

2019-11-15

Publisher

AMER PHYSICAL SOC

Published in
Physical Review B
Volume

100

Issue

20

Article Number

201103

Subjects

Materials Science, Multidisciplinary

•

Physics, Applied

•

Physics, Condensed Matter

•

Materials Science

•

Physics

•

charge-density waves

•

phase-transitions

•

chemistry

•

state

Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
C3MP  
Available on Infoscience
November 29, 2019
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/163447
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