DFT study on elastic and piezoelectric properties of tetragonal BaTiO3
DFT study on elastic and piezoelectric properties of tetragonal BaTiO3
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四方BaTiO3弹性和压电性能的DFT研究
DOI：
10.1016/j.commatsci.2010.04.026
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发表时间：
2010
影响因子：
3.3
通讯作者：
G. Qin
中科院分区：
文献类型：
--
作者：
Xiangying Meng;X. Wen;G. Qin
本文介绍了一种从第一性原理计算研究晶体压电效应机理的理论方法，并应用于四元BaTiO_3晶体。采用密度泛函理论中的均匀形变方法和广义梯度近似计算了四元BaTiO_3的弹性常数。体积模量和德拜温度也计算出的弹性常数，并发现与相应的实验值吻合良好。
A theoretical method for studying the mechanism of the piezoelectric effects in crystals from first-principles calculations is described and applied for tetragonal BaTiO3in the present work. The elastic constants of tetragonal BaTiO3are calculated by using the homogeneous deformation method in the scheme of density-functional theory and the generalized gradient approximation. The bulk modulus and the Debye temperature are also calculated from the elastic constants and found to be in good agreement with corresponding experimental values.