期刊
PHYSICAL REVIEW LETTERS
卷 119, 期 17, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.119.176401
关键词
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资金
- FNR (project RPA-phonon)
- FNR [INTER/ANR/13/20/NANOTMD]
- European Union Horizon research and innovation programme [696656-GrapheneCore1]
- Agence Nationale de la Recherche [ANR-13-IS10-0003-01]
- Prace
We show that the inclusion of screened exchange via hybrid functionals provides a unified description of the electronic and vibrational properties of TiSe2. In contrast to local approximations in density functional theory, the explicit inclusion of exact, nonlocal exchange captures the effects of the electron-electron interaction needed to both separate the Ti-d states from the Se-p states and stabilize the charge-density-wave (CDW) (or low-T) phase through the formation of a p-d hybridized state. We further show that this leads to an enhanced electron-phonon coupling that can drive the transition even if a small gap opens in the high-T phase. Finally, we demonstrate that the hybrid functionals can generate a CDW phase where the electronic bands, the geometry, and the phonon frequencies are in agreement with experiments.
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