Pressure effect on the structural, electronic, and magnetic properties of the battery cathode material LiMn2O4: An ab-initio study

被引：9

作者：

Sousa, O. M. ^{[1
]}

Sorgenfrei, F. ^{[2
]}

Assali, L. V. C. ^{[1
]}

Lalic, M. V. ^{[3
]}

Klautau, A. B. ^{[4
]}

Thunstrom, P. ^{[2
]}

Araujo, C. M. ^{[2
,5
]}

Eriksson, O. ^{[2
]}

Petrilli, H. M. ^{[1
]}

机构：

[1] Univ Sao Paulo, Inst Fis, Rua Matao 1371, BR-05508090 Sao Paulo, SP, Brazil

[2] Uppsala Univ, Dept Phys & Astron, Box 516, SE-75120 Uppsala, Sweden

[3] Univ Fed Sergipe, Dept Fis, BR-49100000 Sao Cristovao, SE, Brazil

[4] Univ Fed Para, Fac Fis, BR-66075110 Belem, PA, Brazil

[5] Karlstad Univ, Dept Engn & Phys, S-65188 Karlstad, Sweden

来源：

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 2023年 / 175卷

基金：

巴西圣保罗研究基金会; 瑞典研究理事会;

关键词：

Cathode materials; Electronic structure; DENSITY-FUNCTIONAL THEORY; JAHN-TELLER DISTORTION; LITHIUM; 1ST-PRINCIPLES;

D O I：

10.1016/j.jpcs.2022.111198

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

LiMn2O4 is a battery cathode material with desirable properties such as low cost, low toxicity, high natural abundance of Mn, and environmental compatibility. By means of first-principles calculations, we study the structural, magnetic, and electronic properties of LiMn2O4 under ambient conditions and high hydrostatic pressures (until 20 GPa). We obtain two oxidation states for Mn, even using a cubic structure, which differ in all analyzed properties: structural, electronic, and magnetic. At P > 0, such properties were found to display a standard behavior decreasing smoothly and linearly with pressure. Furthermore, the enthalpy of cubic and orthorhombic structures under low and high-pressure conditions were examined, showing that no cubic to orthorhombic phase transition exists in all the investigated pressure range, nor is a magnetic cubic to a non-magnetic cubic phase transition possible.

引用

页数：6

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