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

作     者：Quan Chen Wei Li Yong Yang 陈泉;李伟;杨勇

作者机构：Key Laboratory of Materials PhysicsInstitute of Solid State PhysicsChinese Academy of SciencesHefei 230031China Institutes of Physical Science and Information TechnologyAnhui UniversityHefei 230601China Science Island Branch of Graduate SchoolUniversity of Science and Technology of ChinaHefei 230026China 

出 版 物：《Frontiers of physics》 (物理学前沿（英文版）)

年 卷 期：2019年第14卷第5期

页      面：89-97页

核心收录：

学科分类：08[工学] 081101[工学-控制理论与控制工程] 0811[工学-控制科学与工程] 

基　　金：This work was supported by the National Natural Science Foundation of China (Grant No. 11474285). We gratefully acknowledge the high-performance supercomputing service from AM - HPC and the staff of the Hefei Branch of Supercomputing Center of Chinese Academy of Sciences for supporting the supercomputing facilities 

主　　题：phonons thermodynamic and elastic properties β-PtO2 first-principles calculations 

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