β-PtO<sub>2</sub>: Phononic, thermodynamic, and elastic properties derived from first-principles calculations

doi:10.1007/s11467-019-0900-9

Front. Phys.

2019, Vol. 14

Issue (5) : 53604 https://doi.org/10.1007/s11467-019-0900-9

RESEARCH ARTICLE

β-PtO₂: Phononic, thermodynamic, and elastic properties derived from first-principles calculations

Quan Chen (陈泉)^1,², Wei Li (李伟)¹, Yong Yang (杨勇)^1,³(

)

¹. Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, China
². Institutes of Physical Science and Information Technology, Anhui University, Hefei 230601, China
³. Science Island Branch of Graduate School, University of Science and Technology of China, Hefei 230026, China

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Abstract

β-PtO₂ is a useful transition metal dioxide, but its fundamental thermodynamic and elastic properties remain unexplored. Using first-principles calculations, we systematically studied the structure, phonon, thermodynamic and elastic properties of β-PtO₂. The lattice dynamics and structural stability of β-PtO₂ under pressure were studied using the phonon spectra and vibrational density of states. The vibrational frequencies of the optical modes of β-PtO₂ increase with elevating pressure; this result is comparable with the available experimental data. Then, the heat capacities and their pressure responses were determined based on the phonon calculations. The pressure dependence of the Debye temperature was studied, and the results were compared in two distinct aspects. The elastic moduli of β-PtO₂ were estimated through the Voigt–Reuss–Hill approximation. The bulk modulus of β-PtO₂ increases linearly with pressure, but the shear modulus is nearly independent of pressure. Our study revealed that the elastic stiffness coefficients C₄₄, C₅₅ and C₆₆ play a primary role in the slow variation of the shear modulus.

Keywords phonons thermodynamic and elastic properties β-PtO₂ first-principles calculations

Corresponding Author(s): Yong Yang (杨勇)

Issue Date: 24 May 2019

Cite this article:

Quan Chen (陈泉),Wei Li (李伟),Yong Yang (杨勇). β-PtO₂: Phononic, thermodynamic, and elastic properties derived from first-principles calculations[J]. Front. Phys. , 2019, 14(5): 53604.

URL:

https://academic.hep.com.cn/fop/EN/10.1007/s11467-019-0900-9
https://academic.hep.com.cn/fop/EN/Y2019/V14/I5/53604

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