The effects of the doped Cu on the physical properties of KNbO3 crystal

被引：14

作者：

Shen, Yanqing ^{[1
]}

Zhou, Zhongxiang ^{[1
]}

机构：

[1] Harbin Inst Technol, Dept Phys, Harbin 150001, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2008年 / 454卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2008.01.079

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

KNbO3-based ferroelectrics are expected to be the most promising lead-free materials, which have been drawn much attention recently. The electronic structure and optical properties of KNbO3:Cu were studied with first principles. The calculated results under generalized gradient approximation are in agreement with experimental data, better than previous calculated values. The results show the considered peak of the absorption spectra is not just due to the single transition, and the Cu 3d states generate a peak at Fermi level. We predict the KNbO3 crystal will be metallic if the Cu-doping concentration is increased to be enough. (c) 2008 Elsevier B. V. All rights reserved.

引用

页码：114 / 117

页数：4

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