拉曼光谱
单斜晶系
密度泛函理论
声子
材料科学
微晶
弹性模量
分子物理学
凝聚态物理
计算化学
化学
结晶学
晶体结构
物理
光学
复合材料
作者
Rui Wu,Bo Zhou,Qian Li,Zhenyi Jiang,Wenbo Wang,WenYan Ma,Xiaodong Zhang
标识
DOI:10.1088/0022-3727/45/12/125304
摘要
Abstract The elastic and vibrational properties of crystalline monoclinic HfO 2 have been investigated using density functional perturbation theory. Using the Voigt and Reuss theory, we estimate the bulk, shear and Young's modulus for polycrystalline HfO 2 , which agree very well with the available experimental and theoretical data. Additionally, we present a systematic analysis of the elastic properties of HfO 2 polymorphs and find the trends in the elastic parameters for the HfO 2 structures are consistent with those for the ZrO 2 structures. The choice of exchange-correlation functional has an important effect on the results of elastic and vibrational properties. The utilization of Hartwigzen–Goedecker–Hutter type functional is a great improvement on calculation of the zone-centre phonon frequencies, and shows the root-mean-square absolute deviation of 7 cm −1 with experiments. A rigorous assignment of all the Raman modes is achieved by combining symmetry analysis with the first-principles calculations, which helps us to identify the main peak and some other features of Raman spectra. Furthermore, the Raman spectrum of HfO 2 powder has been simulated for the first time, providing a theoretical benchmark for the interpretation of the unresolved problems in experimental studies.
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