Quasiparticle bands and optical spectra of highly ionic crystals: AlN and NaCl

被引：59

作者：

Bechstedt, F ^{[1
]}

Seino, K ^{[1
]}

Hahn, PH ^{[1
]}

Schmidt, WG ^{[1
]}

机构：

[1] Univ Jena, Inst Festkorpertheorie & Opt, D-07743 Jena, Germany

来源：

PHYSICAL REVIEW B | 2005年 / 72卷 / 24期

关键词：

D O I：

10.1103/PhysRevB.72.245114

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Based on the ab initio density functional theory we study the influence of many-body effects on the quasiparticle (QP) band structures and optical absorption spectra of highly ionic crystals. Quasiparticle shifts and electron-hole interaction are studied within the GW approximation. In addition to the electronic screening the effect of the lattice polarizability is discussed in detail. Substantial effects are observed for QP bands of AlN and NaCl that have large polaron constants of 1-2. The effect of electronic and lattice polarization on the optical spectra is discussed in terms of dynamical screening and vertex corrections. The results are critically discussed in the light of experimental data available. We find that measured peak positions can be reproduced without lattice polarizability in the screening of the electron-hole interaction and a reduced lattice contribution to the QP shifts.

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页数：12

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