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

Mei Pan; Hongmei Zhong; Shao Wei Wang; Zhifeng Li; Xiaoshuang Chen; Wei Lu

doi:10.1016/j.cplett.2004.09.070

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

Mei Pan^*
, Hongmei Zhong
, Shao Wei Wang
, Zhifeng Li
, Xiaoshuang Chen
, Wei Lu

^*Corresponding author for this work

CAS - Shanghai Institute of Technical Physics

Research output: Contribution to journal › Article › peer-review

23 Scopus citations

Abstract

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.

Original language	English
Pages (from-to)	304-307
Number of pages	4
Journal	Chemical Physics Letters
Volume	398
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2004.09.070
State	Published - 11 Nov 2004
Externally published	Yes

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10.1016/j.cplett.2004.09.070

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title = "First-principle study on the chromium doping effect on the crystal structure of metallic VO2",

abstract = "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 (CrV) 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.",

author = "Mei Pan and Hongmei Zhong and Wang, \{Shao Wei\} and Zhifeng Li and Xiaoshuang Chen and Wei Lu",

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T1 - First-principle study on the chromium doping effect on the crystal structure of metallic VO2

AU - Pan, Mei

AU - Zhong, Hongmei

AU - Wang, Shao Wei

AU - Li, Zhifeng

AU - Chen, Xiaoshuang

AU - Lu, Wei

PY - 2004/11/11

Y1 - 2004/11/11

N2 - 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 (CrV) 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.

AB - 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 (CrV) 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.

UR - https://www.scopus.com/pages/publications/7044286405

U2 - 10.1016/j.cplett.2004.09.070

DO - 10.1016/j.cplett.2004.09.070

M3 - 文章

AN - SCOPUS:7044286405

SN - 0009-2614

VL - 398

SP - 304

EP - 307

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -

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

Abstract

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