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

共 30 条

[11] Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set [J].

Kresse, G ;

Furthmuller, J .

PHYSICAL REVIEW B, 1996, 54 (16) :11169-11186

[12] From ultrasoft pseudopotentials to the projector augmented-wave method [J].

Kresse, G ;

Joubert, D .

PHYSICAL REVIEW B, 1999, 59 (03) :1758-1775

[13] Influence of the exchange screening parameter on the performance of screened hybrid functionals [J].

Krukau, Aliaksandr V. ;

Vydrov, Oleg A. ;

Izmaylov, Artur F. ;

Scuseria, Gustavo E. .

JOURNAL OF CHEMICAL PHYSICS, 2006, 125 (22)

[14] Many-body GW calculation of the oxygen vacancy in ZnO [J].

Lany, Stephan ;

Zunger, Alex .

PHYSICAL REVIEW B, 2010, 81 (11)

[15] Polaronic hole localization and multiple hole binding of acceptors in oxide wide-gap semiconductors [J].

Lany, Stephan ;

Zunger, Alex .

PHYSICAL REVIEW B, 2009, 80 (08)

[16] Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs [J].

Lany, Stephan ;

Zunger, Alex .

PHYSICAL REVIEW B, 2008, 78 (23)

[17]

Levinshtein ME, 2001, Properties of Advanced Semiconductor Materials GaN, AlN, InN, BN, SiC, SiGe

[18] Why nitrogen cannot lead to p-type conductivity in ZnO [J].

Lyons, J. L. ;

Janotti, A. ;

Van de Walle, C. G. .

APPLIED PHYSICS LETTERS, 2009, 95 (25)

[19]

Madelung, 1991, SEMICONDUCTORS GROUP, P28

[20] Hybrid functionals applied to extended systems [J].

Marsman, M. ;

Paier, J. ;

Stroppa, A. ;

Kresse, G. .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2008, 20 (06)

← 1 2 3 →