Electronic structure, effective masses, mechanical and thermo‐acoustic properties of cubic HfO2 under pressure
Electronic structure, effective masses, mechanical and thermo‐acoustic properties of cubic HfO2 under pressure
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压力下立方HfO2的电子结构、有效质量、机械和热声性能
DOI：
10.1002/pssb.201046182
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发表时间：
2011
期刊：
影响因子：
--
通讯作者：
Bing Xu
中科院分区：
文献类型：
--
作者：
Qi;Zheng;Li;Bing Xu
采用基于第一性原理密度泛函理论（DFT）的平面波超软赝势方法研究了立方HfO 2在50 GPa静水压下的电子结构、有效质量、力学和热声性质.计算的基态性质与以前的数据吻合得很好，带隙随压力增加。首次从理论上预测了不同压强下的价带和导带有效质量，并且计算出的载流子有效质量是各向异性的。本文计算了立方晶系HfO_2在零压和高压下的三个独立弹性常数C_（11）、C_（12）和C_（44）。利用Voigt、Reuss和Hill理论，得到了在外加压力下的体积模量、剪切模量、杨氏模量和泊松系数。从获得的弹性常数，声速和德拜温度${\Theta }_{{\rm D}} $已估计与压力。在0 GPa下得到的结果与以前的数据是一致的。
Electronic structure, effective masses, mechanical and thermo‐acoustic properties of cubic HfO2 at applied hydrostatic pressure up to 50 GPa have been investigated using the plane‐wave ultrasoft pseudopotential technique based on the first‐principles density‐functional theory (DFT). The calculated ground‐state properties are in good agreement with previous data, and the band gaps increase versus pressure. The valence‐ and conduction‐band effective masses for the first time have been theoretically predicted under different pressures, and the calculated carrier effective masses are shown to be anisotropic. The three independent elastic constants C11, C12 and C44 for cubic HfO2 have been calculated at zero pressure and high pressure. Using the Voigt, Reuss and Hill theory, the bulk, shear and Young's moduli and Poisson coefficients have been obtained at the applied pressure. From the obtained elastic constants, the acoustic velocity and Debye temperature ${\Theta }_{{\rm D}} $ have been estimated versus pressure. The results obtained at 0 GPa are consistent with the previous data.