Charged local defects in extended systems

被引:121
作者
Schultz, PA [1 ]
机构
[1] Sandia Natl Labs, Albuquerque, NM 87185 USA
关键词
D O I
10.1103/PhysRevLett.84.1942
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
The conventional approach to treat charged defects in extended systems in first principles calculations is via the supercell approximation using a neutralizing jellium charge. I explicitly show that errors in the resulting electrostatic potential surface are comparable to a band gap energy in semiconductors, for cell sizes typically used in simulations. I present a method for eliminating divergence of the Coulomb potential in charged supercell calculations thar correctly treats the electrostatic potential in the local vicinity of a charged defect. via a mixed boundary condition approach.
引用
收藏
页码:1942 / 1945
页数:4
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