Dielectric properties and excitons for extended systems from hybrid functionals

被引：254

作者：

Paier, Joachim ^{[1
]}

Marsman, Martijn

Kresse, Georg

机构：

[1] Univ Vienna, Fac Phys, A-1090 Vienna, Austria

来源：

PHYSICAL REVIEW B | 2008年 / 78卷 / 12期

关键词：

D O I：

10.1103/PhysRevB.78.121201

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We have calculated static and dynamic response properties for several semiconducting and insulating solids using hybrid functionals, which admix a small fraction of nonlocal Fock exchange to an otherwise semilocal density functional. The calculated static and dynamic properties are clearly improved compared to conventional semilocal density functionals; in particular the oscillator strength at low energy excitations is well described.

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页数：4

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共 36 条

[1] DIELECTRIC FUNCTIONS AND OPTICAL-PARAMETERS OF SI, GE, GAP, GAAS, GASB, INP, INAS, AND INSB FROM 1.5 TO 6.0 EV [J].

ASPNES, DE ;

STUDNA, AA .

PHYSICAL REVIEW B, 1983, 27 (02) :985-1009

[2] ABINITIO CALCULATION OF THE MACROSCOPIC DIELECTRIC-CONSTANT IN SILICON [J].

BARONI, S ;

RESTA, R .

PHYSICAL REVIEW B, 1986, 33 (10) :7017-7021

[3] ANALYTICAL TREATMENT OF BAND-GAP UNDERESTIMATES IN THE LOCAL-DENSITY APPROXIMATION [J].

BECHSTEDT, F ;

DELSOLE, R .

PHYSICAL REVIEW B, 1988, 38 (11) :7710-7716

[4] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[5] Many-body perturbation theory using the density-functional concept:: Beyond the GW approximation -: art. no. 186402 [J].

Bruneval, F ;

Sottile, F ;

Olevano, V ;

Del Sole, R ;

Reining, L .

PHYSICAL REVIEW LETTERS, 2005, 94 (18)

[6]

Casida M. E., 1995, RECENT ADV DENSITY F, V1, P1

[7] Quasiparticle band structure based on a generalized Kohn-Sham scheme [J].

Fuchs, F. ;

Furthmueller, J. ;

Bechstedt, F. ;

Shishkin, M. ;

Kresse, G. .

PHYSICAL REVIEW B, 2007, 76 (11)

[8] Linear optical properties in the projector-augmented wave methodology -: art. no. 045112 [J].

Gajdos, M ;

Hummer, K ;

Kresse, G ;

Furthmüller, J ;

Bechstedt, F .

PHYSICAL REVIEW B, 2006, 73 (04)

[9]

Heyd J, 2005, J CHEM PHYS, V123, DOI [10.1063/1.2085170, 10.1063/1.1760074]

[10]

Heyd J, 2006, J CHEM PHYS, V124, DOI [10.1063/1.2204597, 10.1063/1.1564060]

← 1 2 3 4 →