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
[1]   Local-field and excitonic effects in the calculated optical properties of semiconductors from first-principles [J].
Arnaud, B ;
Alouani, M .
PHYSICAL REVIEW B, 2001, 63 (08)
[2]   Density-functional theory calculations for poly-atomic systems: electronic structure, static and elastic properties and ab initio molecular dynamics [J].
Bockstedte, M ;
Kley, A ;
Neugebauer, J ;
Scheffler, M .
COMPUTER PHYSICS COMMUNICATIONS, 1997, 107 (1-3) :187-222
[3]   GROUND-STATE OF THE ELECTRON-GAS BY A STOCHASTIC METHOD [J].
CEPERLEY, DM ;
ALDER, BJ .
PHYSICAL REVIEW LETTERS, 1980, 45 (07) :566-569
[4]   Direct determination of exact charge states of surface point defects using scanning tunneling microscopy: As vacancies on GaAs (110) [J].
Chao, KJ ;
Smith, AR ;
Shih, CK .
PHYSICAL REVIEW B, 1996, 53 (11) :6935-6938
[5]   Changes of defect and active-dopant concentrations induced by annealing of highly Si-doped GaAs [J].
Domke, C ;
Ebert, P ;
Urban, K .
PHYSICAL REVIEW B, 1998, 57 (08) :4482-4485
[6]   Symmetric versus nonsymmetric structure of the phosphorus vacancy on InP(110) [J].
Ebert, P ;
Urban, K ;
Aballe, L ;
Chen, CH ;
Horn, K ;
Schwarz, G ;
Neugebauer, J ;
Scheffler, M .
PHYSICAL REVIEW LETTERS, 2000, 84 (25) :5816-5819
[7]   Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory [J].
Fuchs, M ;
Scheffler, M .
COMPUTER PHYSICS COMMUNICATIONS, 1999, 119 (01) :67-98
[8]   QUASI-PARTICLE ENERGIES IN GAAS AND ALAS [J].
GODBY, RW ;
SCHLUTER, M ;
SHAM, LJ .
PHYSICAL REVIEW B, 1987, 35 (08) :4170-4171
[9]   NEW METHOD FOR CALCULATING 1-PARTICLE GREENS FUNCTION WITH APPLICATION TO ELECTRON-GAS PROBLEM [J].
HEDIN, L .
PHYSICAL REVIEW, 1965, 139 (3A) :A796-+
[10]  
Hedström M, 2002, PHYS STATUS SOLIDI B, V234, P346, DOI 10.1002/1521-3951(200211)234:1<346::AID-PSSB346>3.0.CO
1234