First-principles study of the thermodynamic and vibrational properties of ReS2 under pressure

Sheremetyeva, Natalya; Tristant, Damien; Yoshimura, Anthony; Gray, Jason; Liang, Liangbo; Meunier, Vincent

doi:10.1103/PhysRevB.100.214101

Title: First-principles study of the thermodynamic and vibrational properties of ${ReS}_{2}$ under pressure

Journal Article · 03 December 2019 · Physical Review B

DOI: https://doi.org/10.1103/PhysRevB.100.214101 · OSTI ID:1606909

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^[1]; Yoshimura, Anthony ^[1];

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Rensselaer Polytechnic Inst., Troy, NY (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Density functional theory is used to investigate the effect of hydrostatic pressure on the structural, energetic, electronic, and vibrational properties of bulk ReS2. The phase transition from the distorted 1T phase to the high-pressure distorted 1T' phase is rationalized based on the evaluation of their thermodynamic potentials. Furthermore, the electronic band gap of the 1T phase is shown to undergo a nearly direct to indirect transition at about 9 GPa, while the 1T' phase is found to remain a robust nearly direct band-gap material under pressure. The computational analysis of the vibrational properties of both ReS₂ phases reproduces existing experimental Raman spectroscopy data for ω vs P trends and provides a path towards an accurate phase discrimination using infrared spectroscopy, inelastic neutron, and x-ray scattering.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE; National Science Foundation (NSF)

Grant/Contract Number:: AC05-00OR22725; EFRI-1542707

OSTI ID:: 1606909

Journal Information:: Physical Review B, Vol. 100, Issue 21; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS
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Title: First-principles study of the thermodynamic and vibrational properties of ReS 2 under pressure

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Title: First-principles study of the thermodynamic and vibrational properties of ${ReS}_{2}$ under pressure