First-principles study of the thermodynamic and vibrational properties of ReS_2 under pressure

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

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First-principles study of the thermodynamic and vibrational properties of ReS_2 under pressure

机译：第一原理研究压力下RES_2的热力学和振动性能

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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. 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 omega vs P trends and provides a path towards an accurate phase discrimination using infrared spectroscopy, inelastic neutron, and x-ray scattering.

机译：密度泛函理论用于研究静水压力对散装RES的结构，能量，电子和振动性能的影响。根据其热力学电位的评估，从失真的1T相到高压失真的1T的相位转变为高压失真的1T'相。 1T相的电子带隙显示在大约9GPa处几乎直接直接过渡，而1T'相位被发现在压力下保持稳健的几乎直接的带间隙材料。 RES2阶段的振动性能的计算分析再现了Omega VS P趋势的现有实验拉曼光谱数据，并使用红外光谱，无弹性中子和X射线散射提供朝向精确相辨别的路径。

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《Physical review》 |2019年第21期|214101.1-214101.11|共11页
作者
Sheremetyeva Natalya; Tristant Damien; Yoshimura Anthony; Gray Jason; Liang Liangbo; Meunier Vincent;
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Rensselaer Polytech Inst Dept Phys Appl Phys & Astron Troy NY 12180 USA;

Rensselaer Polytech Inst Dept Phys Appl Phys & Astron Troy NY 12180 USA;

Rensselaer Polytech Inst Dept Phys Appl Phys & Astron Troy NY 12180 USA;

Rensselaer Polytech Inst Dept Phys Appl Phys & Astron Troy NY 12180 USA;

Oak Ridge Natl Lab Ctr Nanophase Mat Sci Oak Ridge TN 37830 USA;

Rensselaer Polytech Inst Dept Phys Appl Phys & Astron Troy NY 12180 USA;

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First-principles study of the thermodynamic and vibrational properties of ReS_2 under pressure

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