First-principle study on the chromium doping effect on the crystal structure of metallic VO2

被引：21

作者：

Pan, M ^{[1
]}

Zhong, HM ^{[1
]}

Wang, SW ^{[1
]}

Li, ZF ^{[1
]}

Chen, XS ^{[1
]}

Lu, W ^{[1
]}

机构：

[1] Chinese Acad Sci, Shanghai Inst Tech Phys, Natl Lab Infrared Phys, Shanghai 200083, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2004年 / 398卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2004.09.070

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：

A theoretical study on the chromium (Cr) doping effect on the crystal structure of metallic VO2 has been performed by first principles calculation based on local density approximation (LDA). The results are consistent with the experimental observations: the substitution impurity of Cr on cation site (Cr-v) defects are created by Cr-doping and the Cr-doping results in the shrink of the volume in the crystal unit cell. The substitution of Cr gives rise to two different V-V distances and charge transfer from V to Cr. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：304 / 307

页数：4

共 9 条

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[3]

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[4]

2-K