Investigation of the electronic structure of the BiSBr and BiSeBr clusters by density functional method

被引：6

作者：

Audzijonis, A. ^{[1
]}

Gaigalas, G. ^{[1
,2
]}

Zigas, L. ^{[1
]}

Pauliukas, A. ^{[1
]}

Zaltauskas, R. ^{[1
]}

Kvedaravicius, A. ^{[1
]}

Cerskus, A. ^{[1
]}

机构：

[1] Vilnius Pedagog Univ, Dept Phys, LT-08106 Vilnius, Lithuania

[2] Vilnius State Univ, Inst Theoret Phys & Astron, LT-01108 Vilnius, Lithuania

来源：

JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA | 2008年 / 162卷 / 01期

关键词：

BiSBr; BiSeBr; molecular cluster; total density of states; structure of valence bands and core levels;

D O I：

10.1016/j.elspec.2007.08.003

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

The energy levels of valence bands (VB) of the BiSBr and BiSeBr crystals have been calculated for investigation of the photoelectron emission spectra of BiSBr, BiSeBr and BiSI crystals. The molecular model of this crystal has been used for the calculation of VB by the Density Functional Theory (DFT) method. The molecular cluster, consisting of 20 molecules of BiSBr, BiSeBr, has been used for calculations of averaged total density of states, including atom vibrations. The spectra of the averaged total density of states from VB of BiSBr and BiSeBr clusters have been compared with the experimental photoelectron emission spectra from VB of BiSI crystals. The results clarify that the atomic vibrations in A(5)B(6)C(7) type crystals with chain structure create a smoother appearance of the averaged total density of state spectrum and the experimental X-ray photoemission spectra (XPS). (c) 2007 Elsevier B.V. All rights reserved.

引用

页码：13 / 18

页数：6

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