基于 Wannier 函数的自相互作用修正
其他凝聚态物理
2011-03-03 v1
摘要
我们描述了在采用 Wannier 函数的平面波赝势形式体系中，实现 Perdew-Zunger 自相互作用修正局域密度近似（SIC-LDA）泛函时的行为。原型半导体和宽带隙氧化物显示对 LDA 带隙存在过度修正。对过渡金属氧化物和含 d 电子元素的应用受到球对称性严重破缺的阻碍，这种破缺甚至在闭壳层自由原子中也会出现。我们的结果表明，当取消所有球对称近似时，轨道依赖势的普适性非常有限，应当重新考虑转而采用旋转不变泛函。
引用
@article{arxiv.0706.3210,
title = {Self-interaction correction with Wannier functions},
author = {Massimiliano Stengel and Nicola A. Spaldin},
journal= {arXiv preprint arXiv:0706.3210},
year = {2011}
}
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10 pages, 5 figures
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