First-principles study of the thermodynamic and vibrational properties of under pressure
Abstract
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.
- Authors:
-
- Rensselaer Polytechnic Inst., Troy, NY (United States)
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Publication Date:
- Research Org.:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE; National Science Foundation (NSF)
- OSTI Identifier:
- 1606909
- Grant/Contract Number:
- AC05-00OR22725; EFRI-1542707
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 100; Journal Issue: 21; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS; phonons; pressure effects; transition-metal dichalcogenide; density functional theory; first-principles calculations; ReS2; high pressure; phase transition
Citation Formats
Sheremetyeva, Natalya, Tristant, Damien, Yoshimura, Anthony, Gray, Jason, Liang, Liangbo, and Meunier, Vincent. First-principles study of the thermodynamic and vibrational properties of ReS2 under pressure. United States: N. p., 2019.
Web. doi:10.1103/PhysRevB.100.214101.
Sheremetyeva, Natalya, Tristant, Damien, Yoshimura, Anthony, Gray, Jason, Liang, Liangbo, & Meunier, Vincent. First-principles study of the thermodynamic and vibrational properties of ReS2 under pressure. United States. https://doi.org/10.1103/PhysRevB.100.214101
Sheremetyeva, Natalya, Tristant, Damien, Yoshimura, Anthony, Gray, Jason, Liang, Liangbo, and Meunier, Vincent. Tue .
"First-principles study of the thermodynamic and vibrational properties of ReS2 under pressure". United States. https://doi.org/10.1103/PhysRevB.100.214101. https://www.osti.gov/servlets/purl/1606909.
@article{osti_1606909,
title = {First-principles study of the thermodynamic and vibrational properties of ReS2 under pressure},
author = {Sheremetyeva, Natalya and Tristant, Damien and Yoshimura, Anthony and Gray, Jason and Liang, Liangbo and Meunier, Vincent},
abstractNote = {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.},
doi = {10.1103/PhysRevB.100.214101},
journal = {Physical Review B},
number = 21,
volume = 100,
place = {United States},
year = {2019},
month = {12}
}
Web of Science
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