Hybrid density functional calculations of the band gap of GaxIn1-xN

被引：42

作者：

Wu, Xifan ^{[1
]}

Walter, Eric J. ^{[2
]}

Rappe, Andrew M. ^{[3
]}

Car, Roberto ^{[1
]}

Selloni, Annabella ^{[1
]}

机构：

[1] Princeton Univ, Dept Chem, Princeton, NJ 08544 USA

[2] Coll William & Mary, Dept Phys, Williamsburg, VA 23187 USA

[3] Univ Penn, Dept Chem, Makineni Theoret Labs, Philadelphia, PA 19104 USA

来源：

PHYSICAL REVIEW B | 2009年 / 80卷 / 11期

关键词：

EXCHANGE; GE; SEMICONDUCTORS; ALLOYS; ENERGY;

D O I：

10.1103/PhysRevB.80.115201

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Recent theoretical work has provided evidence that hybrid functionals, which include a fraction of exact (Hartree-Fock) exchange in the density functional theory exchange and correlation terms, significantly improve the description of band gaps of semiconductors compared with local and semilocal approximations. Based on a recently developed order-N method for calculating the exact exchange in extended insulating systems, we have implemented an efficient scheme to determine the hybrid functional band gap. We use this scheme to study the band gap and other electronic properties of the ternary compound In1-xGaxN using a 64-atom supercell model.

引用

收藏

页数：5

相关论文

共 34 条

[1] Optimized norm-conserving Hartree-Fock pseudopotentials for plane-wave calculations [J].

Al-Saidi, W. A. ;

Walter, E. J. ;

Rappe, A. M. .

PHYSICAL REVIEW B, 2008, 77 (07)

[2] A NEW MIXING OF HARTREE-FOCK AND LOCAL DENSITY-FUNCTIONAL THEORIES [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (02) :1372-1377

[3] Resonant hole localization and anomalous optical bowing in InGaN alloys [J].

Bellaiche, L ;

Mattila, T ;

Wang, LW ;

Wei, SH ;

Zunger, A .

APPLIED PHYSICS LETTERS, 1999, 74 (13) :1842-1844

[4] New Highly Polar Semiconductor Ferroelectrics through d8 Cation-O Vacancy Substitution into PbTiO3: A Theoretical Study [J].

Bennett, Joseph W. ;

Grinberg, Ilya ;

Rappe, Andrew M. .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2008, 130 (51) :17409-17412

[5] ENERGY GAPS AND COHESIVE ENERGY OF GE FROM THE OPTIMIZED EFFECTIVE POTENTIAL [J].

BYLANDER, DM ;

KLEINMAN, L .

PHYSICAL REVIEW LETTERS, 1995, 74 (18) :3660-3663

[6] OPTIMIZED EFFECTIVE POTENTIALS FOR SEMICONDUCTORS [J].

BYLANDER, DM ;

KLEINMAN, L .

PHYSICAL REVIEW B, 1995, 52 (20) :14566-14570

[7] Gradient-corrected correlation with nearly exact Kohn-Sham exchange: Calculations for Si and Ge [J].

Bylander, DM ;

Kleinman, L .

PHYSICAL REVIEW B, 1997, 55 (15) :9432-9438

[8] Optimized effective-potential calculations of Ge and GaAs [J].

Bylander, DM ;

Kleinman, L .

PHYSICAL REVIEW B, 1996, 54 (11) :7891-7896

[9]

CAR R, 2006, CONCEPTUAL FDN MAT S, P64

[10] Origin of localized excitons in In-containing three-dimensional bulk (Al,In,Ga)N alloy films probed by time-resolved photoluminescence and monoenergetic positron annihilation techniques [J].

Chichibu, S. F. ;

Uedono, A. ;

Onuma, T. ;

Haskell, B. A. ;

Chakraborty, A. ;

Koyama, T. ;

Fini, P. T. ;

Keller, S. ;

Denbaars, S. P. ;

Speck, J. S. ;

Mishra, U. K. ;

Nakamura, S. ;

Yamaguchi, S. ;

Kamiyama, S. ;

Amano, H. ;

Akasaki, I. ;

Han, J. ;

Sota, T. .

PHILOSOPHICAL MAGAZINE, 2007, 87 (13) :2019-2039

← 1 2 3 4 →