# A Unified Picture of Lattice Instabilities in Metallic Transition Metal Dichalcogenides

## TL;DR

This paper presents a comprehensive first-principles analysis of lattice instabilities in single-layer 1T transition metal dichalcogenides, revealing how doping levels influence charge density wave formation through different physical mechanisms.

## Contribution

It unifies weak-coupling nesting and strong-coupling bonding perspectives to explain lattice distortions across different doping regimes in 1T TMDs.

## Key findings

- Doping-dependent CDW wave vectors can be explained by fermiology away from half-filling.
- Near half-filling, nesting becomes irrelevant, and bonding Wannier functions dominate.
- A crossover between weak and strong coupling regimes can be tuned by filling the t2g orbitals.

## Abstract

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 (CDW) 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: TaS$_2$ ($t_{2g}^1$), WS$_2$ ($t_{2g}^2$), and ReS$_2$ ($t_{2g}^3$) 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.