Excitonic optical spectrum of semiconductors obtained by time-dependent density-functional theory with the exact-exchange kernel -: art. no. 096402

被引：109

作者：

Kim, YH ^{[1
]}

Görling, A ^{[1
]}

机构：

[1] Tech Univ Munich, Lehrstuhl Theoret Chem, D-85748 Garching, Germany

来源：

PHYSICAL REVIEW LETTERS | 2002年 / 89卷 / 09期

关键词：

D O I：

10.1103/PhysRevLett.89.096402

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Applying a novel exact-exchange (EXX) approach within time-dependent density-functional theory, we obtained the optical absorption spectrum of bulk silicon in good agreement with experiments including excitonic features. Analysis of the EXX kernel shows that inclusion of the Coulomb coupling of electron-hole pairs and the correct long-wavelength behavior in the kernel is crucial for the proper description of excitonic effects in semiconductors.

引用

页数：4

共 34 条

[1] Evidence of physical reality in the Kohn-Sham potential: The case of atomic Ne
Al-Sharif, AI
Resta, R
Umrigar, CJ
[J]. PHYSICAL REVIEW A, 1998, 57 (04): : 2466 - 2469
[2] Ab initio calculation of excitonic effects in the optical spectra of semiconductors
Albrecht, S
Reining, L
Del Sole, R
Onida, G
[J]. PHYSICAL REVIEW LETTERS, 1998, 80 (20) : 4510 - 4513
[3] Polarization-dependent density-functional theory and quasiparticle theory: Optical response beyond local-density approximations
Aulbur, WG
Jonsson, L
Wilkins, JW
[J]. PHYSICAL REVIEW B, 1996, 54 (12) : 8540 - 8550
[4] Optical absorption of insulators and the electron-hole interaction: An ab initio calculation
Benedict, LX
Shirley, EL
Bohn, RB
[J]. PHYSICAL REVIEW LETTERS, 1998, 80 (20) : 4514 - 4517
[5] ENERGY GAPS AND COHESIVE ENERGY OF GE FROM THE OPTIMIZED EFFECTIVE POTENTIAL
BYLANDER, DM
KLEINMAN, L
[J]. PHYSICAL REVIEW LETTERS, 1995, 74 (18) : 3660 - 3663
[6] Current density functional theory for optical spectra: A polarization functional
de Boeij, PL
Kootstra, F
Berger, JA
van Leeuwen, R
Snijders, JG
[J]. JOURNAL OF CHEMICAL PHYSICS, 2001, 115 (05) : 1995 - 1999
[7] The asymptotic region of the Kohn-Sham exchange potential in molecules
Della Sala, F
Görling, A
[J]. JOURNAL OF CHEMICAL PHYSICS, 2002, 116 (13) : 5374 - 5388
[8] Efficient localized Hartree-Fock methods as effective exact-exchange Kohn-Sham methods for molecules
Della Sala, F
Görling, A
[J]. JOURNAL OF CHEMICAL PHYSICS, 2001, 115 (13) : 5718 - 5732
[9] Dimensional crossover of the exchange-correlation density functional
García-González, P
[J]. PHYSICAL REVIEW B, 2000, 62 (04) : 2321 - 2329
[10] Long-wavelength behavior of the exchange-correlation kernel in the Kohn-Sham theory of periodic systems
Ghosez, P
Gonze, X
Godby, RW
[J]. PHYSICAL REVIEW B, 1997, 56 (20): : 12811 - 12817

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