First-principles study on electronic structure and optical properties of Ca4Bi6O13 crystal

被引：8

作者：

Nakamura, Hiroyuki ^{[2
]}

Obukuro, Yuki ^{[1
]}

Obata, Kenji ^{[1
,3
]}

Matsushima, Shigenori ^{[1
,3
]}

Arai, Masao ^{[4
]}

Kobayashi, Kenkichiro ^{[5
]}

机构：

[1] Kitakyushu Natl Coll Technol KCT, Adv Course Dept Mat Sci & Chem Engn, Kokuraminami Ku, Kitakyushu, Fukuoka 8020985, Japan

[2] Kitakyushu Natl Coll Technol, Kokuraminami Ku, Kitakyushu, Fukuoka 8020985, Japan

[3] Kyushu Inst Technol, Grad Sch Life Sci & Syst Engn, Wakamatsu Ku, Kitakyushu, Fukuoka 8080196, Japan

[4] Natl Inst Mat Sci, Computat Mat Sci Unit, Tsukuba, Ibaraki 3050044, Japan

[5] Shizuoka Univ, Dept Mat Sci, Hamamatsu, Shizuoka 4328011, Japan

来源：

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 2013年 / 74卷 / 01期

关键词：

oxides; ab initio calculations; electronic structure; optical properties; GENERALIZED-GRADIENT-APPROXIMATION; OXIDES; IRRADIATION; CA;

D O I：

10.1016/j.jpcs.2012.07.012

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The electronic structure of Ca4Bi6O13 is calculated by the GGA approach. The valence band maximum and the conduction band minimum of Ca4Bi6O13 are located at Gamma-point. This means that Ca4Bi6O13 is a direct band gap material. The conduction band in the lower energy region is mainly constructed with the admixture of Bi 6p and O 2p. The conduction band in the higher energy region consists of Ca 3d states. The valence band in the lower energy region is mainly formed from Bi 6s states, and the valence band in the upper energy region consists of O 2p states hybridizing with Bi 6s and 6p states. The optical properties of Ca4Bi6O13 are calculated from spectral dependence of the complex dielectric function, epsilon(omega)=epsilon(1)(omega)+i epsilon(2)(omega). A highly polarized peak is observed below 3.6 eV in epsilon(2)(omega) function. (C) 2012 Elsevier Ltd. All rights reserved.

引用

页码：25 / 29

页数：5

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