广义梯度近似在铁电性钙钛矿材料中的应用
摘要
测试了佩德-布鲁克-恩策尔泽hof广义梯度近似对 ferroelectric perovskites 的灵敏度，其中的参数 关联着交换-相关陷阱的局域化程度。presented of structural and dynamical properties of four selected ferroelectric perovskites is studied. The originally proposed value of =0.804 %(best suited for atoms and molecules) works well for some solids, whereas for the ABO perovskites it must be decreased in order to predict equilibrium lattice parameters in good agreement with experiments. The effects on the structural instabilities and zone center phonon modes are examined. The need of varying from one system to another reflects the fact that the localization of the exchange-correlation hole is system dependent, and the sensitivity of the structural properties to its actual value illustrates the necessity of finding a universal function for .
引用
@article{arxiv.cond-mat/9809379,
title = {Applications of the generalized gradient approximation to ferroelectric perovskites},
author = {S. Tinte and M. G. Stachiotti and C. O. Rodriguez and D. L. Novikov and N. E. Christensen},
journal= {arXiv preprint arXiv:cond-mat/9809379},
year = {2009}
}
备注
15 pages, 2 figures, PRB in press