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Publication date: Apr 28, 2020
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.
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PhysRevB100_201103_data.zip
MD5md5:c0a212d145ddbd59725d5d25baa0bff7
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19.2 MiB | The archive the input and output files of the calculations band structures, susceptibility, phonon dispersions and Wannierization. |
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README.txt
MD5md5:0c4ffa46a83789c627bac33cd84c98b3
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225 Bytes | Brief description of the archive contents. |
| 2020.0042/v1 (version v1) [This version] | Apr 28, 2020 | DOI10.24435/materialscloud:2020.0042/v1 |