Accurate defect levels obtained from the HSE06 range-separated hybrid functional

被引：338

作者：

Deak, Peter ^{[1
]}

Aradi, Balint ^{[1
]}

Frauenheim, Thomas ^{[1
]}

Janzen, Erik ^{[2
]}

Gali, Adam ^{[3
]}

机构：

[1] Univ Bremen, Bremen Ctr Comp Mater Sci, D-28334 Bremen, Germany

[2] Linkoping Univ, Dept Phys Chem & Biol, SE-58183 Linkoping, Sweden

[3] Tech Univ Budapest, Dept Atom Phys, H-1111 Budapest, Hungary

来源：

PHYSICAL REVIEW B | 2010年 / 81卷 / 15期

关键词：

EXCHANGE; BAND;

D O I：

10.1103/PhysRevB.81.153203

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Defect levels are a problem for standard implementations of density-functional theory and the error also influences the energetics. We demonstrate that the HSE06 functional, which describes the electronic structure of all group-IV semiconductors well (including Ge), gives highly accurate charge transition levels, too, if the defect wave function is host related-independent of localization. The degree of fulfilling the generalized Koopmans' theorem shows the reliability of the results and the highest-occupied eigenvalue always seems to give the correct vertical ionization energy.

引用

页数：4

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