期刊
PHYSICAL REVIEW B
卷 101, 期 15, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.101.155107
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资金
- Deutsche Forschungsgemeinschaft (DFG) [GRK 2247]
- European Graphene Flagship
We present an ab initio approach for the calculation of phonon self-energies and their fluctuation diagnostics, which allows us to identify the electronic processes behind phonon anomalies. Application to the transition-metal-dichalcogenide monolayer 1H-TaS2 reveals that coupling between the longitudinal-acoustic phonons and the electrons from an isolated low-energy metallic band is entirely responsible for phonon anomalies such as the mode softening and associated charge-density waves observed in this material. Our analysis allows us to distinguish between different mode-softening mechanisms including matrix-element effects, Fermi-surface nesting, and Van Hove scenarios. We find that matrix-element effects originating from a peculiar type of Dirac pseudospin textures control the charge-density-wave physics in 1H-TaS2 and similar transition metal dichalcogenides.
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