First-principles calculations on structural, magnetic and electronic properties of oxygen doped BiF3

被引：18

作者：

Yang, Zhenhua ^{[1
,2
,3
]}

Wang, Xianyou ^{[1
,2
,3
]}

Liu, Li ^{[1
,2
,3
]}

Yang, Shunyi ^{[1
,3
]}

Su, Xuping ^{[3
]}

机构：

[1] Xiangtan Univ, Sch Chem, Key Lab Environm Friendly Chem & Applicat, Minist Educ, Xiangtan 411105, Hunan, Peoples R China

[2] Xiangtan Univ, Minist Educ, Fac Mat Optoelect & Phys, Key Lab Low Dimens Mat & Applicat Technol, Xiangtan 411105, Hunan, Peoples R China

[3] Xiangtan Univ, Key Lab Mat Design & Preparat Technol Hunan Prov, Xiangtan 411105, Hunan, Peoples R China

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2011年 / 50卷 / 11期

基金：

中国国家自然科学基金;

关键词：

First-principles calculations; O doping; Electronic structures; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; CONVERSION REACTIONS; FLUORIDE; LITHIUM; NANOCOMPOSITES; LITHIATION;

D O I：

10.1016/j.commatsci.2011.05.040

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

First-principles calculations based on density function theory within the generalized gradient approximation (GGA) have been carried out to investigate the effects of O doping on the structural, magnetic and electronic properties of BiF3. Based on the calculated cohesive energies, O impurities prefer substituting F atom at tetrahedral sites (0.25, 0.25, 0.25). And the geometry of BiF3 changes little due to similar radius of O and F atoms. By analyzing density of states (DOS) of Bi4OF11 it has been found that Bi4OF11 (II) presents magnetic character and half-metallic state, implying its potential applications in Li-ion batteries. Finally, the character of bond in Bi4OF11 (II) was discussed by analysis of charge density and bader charge. The result shows that O doping weakens ionic bond in BiF3. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：3131 / 3135

页数：5

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