First-Principles Studies of Ferroelectric Oxides
First-Principles Studies of Ferroelectric Oxides
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DOI：
10.1007/978-3-540-34591-6_4
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发表时间：
2007-08
期刊：
影响因子：
--
通讯作者：
K. Rabe;Philippe Ghosez
中科院分区：
文献类型：
--
作者：
K. Rabe;Philippe Ghosez
综述了第一性原理方法在铁电氧化物研究中的应用。虽然主要焦点是钙钛矿，特别是研究最多的化合物BaTiO 3，PbTiO 3和SrTiO 3，但包括其他氧化物家族，包括LiNbO 3，层状钙钛矿，亚硝酸盐和硝酸盐，以及电子和磁性铁电体。晶体结构，极化和介电和压电系数的结果。通过计算高对称性参考相位的声子色散关系来识别晶格不稳定性。在非零温度下，通过有效哈密顿量和原子间势的方法得到的结果。固溶体，缺陷，薄膜，超晶格和纳米结构的计算进行了说明。确定了未来研究的挑战和前景。
The application of first-principles methods to the study of ferroelectric oxides is reviewed. While the main focus is on the perovskites, particularly the moststudied compounds BaTiO3, PbTiO3, and SrTiO3, other oxide families, including LiNbO3, layered perovskites, nitrites and nitrates, and electronic and magnetic ferroelectrics, are included. Results are presented for crystal structure, polarization and dielectric and piezoelectric coefficients. The identification of lattice instabilities through the computation of phonon dispersion relations for a high-symmetry reference phase is presented. Results at nonzero temperature, obtained through effective Hamiltonian and interatomic potential approaches, are given. Calculations for solid solutions, defects, thin films, superlattices and nanostructures are described. Challenges and prospects for future research are identified.