Self-consistent calculations of quasiparticle states in metals and semiconductors

被引：122

作者：

Schone, WD ^{[1
]}

Eguiluz, AG

机构：

[1] Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA

[2] Oak Ridge Natl Lab, Div Solid State, Oak Ridge, TN 37831 USA

来源：

PHYSICAL REVIEW LETTERS | 1998年 / 81卷 / 08期

关键词：

D O I：

10.1103/PhysRevLett.81.1662

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We solve the Dyson equation for the one-particle Green's function in a periodic solid self-consistently within the shielded-interaction (or GW) approximation. The effect of self-consistency (propagator renormalization) is found to be substantial. We illustrate this finding via calculations of quasiparticle states in K and Si. In the case of Si we show that the current standard of ab initio quasiparticle theory, thr: GW self-energy diagram, fails to account for the observed value of the absolute band gap-if properly, i.e., self-consistently, evaluated. [S0031-9007(98)06874-4].

引用

页码：1662 / 1665

页数：4

共 28 条

[1] SELF-ENERGY OF FERROMAGNETIC NICKEL IN THE GW APPROXIMATION [J].

ARYASETIAWAN, F .

PHYSICAL REVIEW B, 1992, 46 (20) :13051-13064

[2]

ARYASETIAWAN F, CONDMAT9712013

[3] CONSERVATION LAWS AND CORRELATION FUNCTIONS [J].

BAYM, G ;

KADANOFF, LP .

PHYSICAL REVIEW, 1961, 124 (02) :287-+

[4] DYNAMICAL SCREENING AND QUASI-PARTICLE SPECTRAL FUNCTIONS FOR NONMETALS [J].

BECHSTEDT, F ;

FIEDLER, M ;

KRESS, C ;

DELSOLE, R .

PHYSICAL REVIEW B, 1994, 49 (11) :7357-7362

[5] CONSERVING APPROXIMATIONS FOR STRONGLY FLUCTUATING ELECTRON-SYSTEMS .2. NUMERICAL RESULTS AND PARQUET EXTENSION [J].

BICKERS, NE ;

WHITE, SR .

PHYSICAL REVIEW B, 1991, 43 (10) :8044-8064

[6] 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

[7]

Eguiluz AG, 1998, MOL PHYS, V94, P87, DOI 10.1080/00268979809482297

[8] Spectral properties of quasiparticles in a semiconductor [J].

Fleszar, A ;

Hanke, W .

PHYSICAL REVIEW B, 1997, 56 (16) :10228-10232

[9] QUASI-PARTICLE ENERGIES IN GAAS AND ALAS [J].

GODBY, RW ;

SCHLUTER, M ;

SHAM, LJ .

PHYSICAL REVIEW B, 1987, 35 (08) :4170-4171

[10] NEW METHOD FOR CALCULATING 1-PARTICLE GREENS FUNCTION WITH APPLICATION TO ELECTRON-GAS PROBLEM [J].

HEDIN, L .

PHYSICAL REVIEW, 1965, 139 (3A) :A796-+

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