Quasiparticle corrections to the electronic properties of anion vacancies at GaAs(110) and InP(110)

被引：50
作者：
Hedstroem, Magnus
Schindlmayr, Arno
Schwarz, Guenther
Scheffler, Matthias
机构：
[1] Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany
[2] Forschungszentrum Julich, Inst Festkorperforsch, D-52425 Julich, Germany
来源：
PHYSICAL REVIEW LETTERS | 2006年 / 97卷 / 22期
关键词：
D O I：
10.1103/PhysRevLett.97.226401
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
We propose a new method for calculating optical defect levels and thermodynamic charge-transition levels of point defects in semiconductors, which includes quasiparticle corrections to the Kohn-Sham eigenvalues of density-functional theory. Its applicability is demonstrated for anion vacancies at the (110) surfaces of III-V semiconductors. We find the (+/0) charge-transition level to be 0.49 eV above the surface valence-band maximum for GaAs(110) and 0.82 eV for InP(110). The results show a clear improvement over the local-density approximation and agree closely with an experimental analysis.
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页数：4
相关论文
共 33 条
[21]   Ab initio calculation of self-energy effects on optical properties of GaAs(110) [J].
Pulci, O ;
Onida, G ;
Del Sole, R ;
Reining, L .
PHYSICAL REVIEW LETTERS, 1998, 81 (24) :5374-5377
[22]   Atomic and electronic properties of anion vacancies on the (110) surfaces of InP, InAs, and InSb -: art. no. 155326 [J].
Qian, MC ;
Göthelid, M ;
Johansson, B ;
Mirbt, S .
PHYSICAL REVIEW B, 2002, 66 (15) :1-9
[23]   Structure of the P vacancy on the InP(110) surface from first principles -: art. no. 035308 [J].
Qian, MC ;
Göthelid, M ;
Johansson, B ;
Mirbt, S .
PHYSICAL REVIEW B, 2003, 67 (03)
[24]   The GW space-time method for the self-energy of large systems [J].
Rieger, MM ;
Steinbeck, L ;
White, ID ;
Rojas, HN ;
Godby, RW .
COMPUTER PHYSICS COMMUNICATIONS, 1999, 117 (03) :211-228
[25]   QUASI-PARTICLE BAND-STRUCTURE CALCULATIONS FOR C, SI, GE, GAAS, AND SIC USING GAUSSIAN-ORBITAL BASIS-SETS [J].
ROHLFING, M ;
KRUGER, P ;
POLLMANN, J .
PHYSICAL REVIEW B, 1993, 48 (24) :17791-17805
[26]  
SCHERZ U, 1993, SEMICONDUCT SEMIMET, V38, P1
[27]   DENSITY-FUNCTIONAL THEORY OF THE ENERGY-GAP [J].
SHAM, LJ ;
SCHLUTER, M .
PHYSICAL REVIEW LETTERS, 1983, 51 (20) :1888-1891
[28]   UNIFIED MECHANISM FOR SCHOTTKY-BARRIER FORMATION AND III-V-OXIDE INTERFACE STATES [J].
SPICER, WE ;
LINDAU, I ;
SKEATH, P ;
SU, CY ;
CHYE, P .
PHYSICAL REVIEW LETTERS, 1980, 44 (06) :420-423
[29]  
Statistical Slater J. C., 1972, Adv. Quant. Chem., V6, P1, DOI DOI 10.1016/S0065-3276(08)60541-9
[30]   Enhancements to the GW space-time method [J].
Steinbeck, L ;
Rubio, A ;
Reining, L ;
Torrent, M ;
White, ID ;
Godby, RW .
COMPUTER PHYSICS COMMUNICATIONS, 2000, 125 (1-3) :105-118
1234