Calculation of semiconductor band structures and defects by the screened exchange density functional
Calculation of semiconductor band structures and defects by the screened exchange density functional
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DOI：
10.1002/pssb.201046110
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发表时间：
2011-03-01
影响因子：
1.6
通讯作者：
Robertson, J.
中科院分区：
文献类型：
--
作者：
Clark, S. J.;Robertson, J.
屏蔽交换(SX)密度泛函是一种混合密度泛函，它是为了改进局域密度近似下半导体和绝缘体的带隙描述而发展起来的。它的精度足以将带隙误差减小到7%，并且足够有效地用于100个原子的超晶格缺陷总能量的变分最小化。它还给出了囚禁空穴状态的正确局部化。作为例子，给出了几种材料的能带结构和缺陷的SX计算。(C)2011年威利-VCH Verlag有限公司，温海姆KGaA
The screened exchange (SX) density functional is a hybrid density functional which has been developed to improve the description of the band gaps of semiconductors and insulators in the local density approximation. It is accurate enough to reduce the band gap error to 7%, and efficient enough to be used variationally for total energy minimization in defects for supercells of 100 atoms. It also gives the correct localization of trapped hole states. Calculations of band structures and defects by SX for several materials are given as examples. (C) 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim