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
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.
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