First-Principles Calculations of Structural, Elastic and Electronic Properties of Tetragonal HfO2 under Pressure

Structural, elastic and electronic properties of tetragonal Hf02 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...

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Bibliographic Details
Published inCommunications in theoretical physics Vol. 56; no. 10; pp. 779 - 784
Main Author 刘其军 刘正堂 冯丽萍
Format Journal Article
LanguageEnglish
Published IOP Publishing 01.10.2011
Subjects
HfO2
加压
属性
带结构
弹性常数
电子
第一原理计算
静水压力
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ISSN0253-6102
DOI10.1088/0253-6102/56/4/31

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Summary:Structural, elastic and electronic properties of tetragonal Hf02 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 theoretical and experimental data. Six independent elastic constants of tetragonal Hf02 have been calculated at zero pressure and high pressure. From the obtained elastic constants, the bulk, shear and Young＇s modulus, Poisson＇s coefficients, acoustic velocity and Debye temperature have been calculated at the applied pressure. Band structure shows that tetragonal Hf02 is an indirect band gap. The variation of the gap versus pressure is well fitted to a quadratic function.
Bibliography:density-functional theory, electronic structure, elastic properties, tetragonal HfO2
LIU Qi-Jun , LIU Zheng-Tang , and FENG Li-Ping（State Key Lab of Solidification Processing, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi＇an 710072, China）
11-2592/O3
Structural, elastic and electronic properties of tetragonal Hf02 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 theoretical and experimental data. Six independent elastic constants of tetragonal Hf02 have been calculated at zero pressure and high pressure. From the obtained elastic constants, the bulk, shear and Young＇s modulus, Poisson＇s coefficients, acoustic velocity and Debye temperature have been calculated at the applied pressure. Band structure shows that tetragonal Hf02 is an indirect band gap. The variation of the gap versus pressure is well fitted to a quadratic function.
ISSN:0253-6102
DOI:10.1088/0253-6102/56/4/31