Strain-induced phase transition in β-MnO2

被引：3

作者：

Huang, Xing ^{[1
,2
]}

Yan, X. H. ^{[1
,3
]}

Xiao, Y. ^{[1
]}

Guo, Y. D. ^{[1
]}

Zhu, Z. H. ^{[4
]}

Dai, C. J. ^{[1
]}

机构：

[1] Nanjing Univ Aeronaut & Astronaut, Coll Sci, Nanjing 210016, Jiangsu, Peoples R China

[2] Nanjing Univ Informat Sci & Technol, Sch Math & Phys, Nanjing 210044, Jiangsu, Peoples R China

[3] Nanjing Univ Posts & Telecommun, Sch Elect Sci & Engn, Nanjing 210046, Jiangsu, Peoples R China

[4] Univ Connecticut, Dept Phys, Storrs, CT 06269 USA

来源：

EPL | 2012年 / 99卷 / 02期

基金：

国家高技术研究发展计划(863计划); 中国国家自然科学基金;

关键词：

TOTAL-ENERGY CALCULATIONS; CRO2;

D O I：

10.1209/0295-5075/99/27005

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The phase transition of beta-MnO2 under negative pressure and external strain was investigated via the density function theory. During the expansion, the half-metallic phase appeared. Using the Heisenberg model, the variations in the exchange integrals between Mn4+ pairs were determined. A crossover between the dominate exchange integrals occurred, which resulted in the formation of the ferromagnetic phase. On the other hand, the double exchange mechanism and weakening of the crystal field were the two reasons for the formation of the majority of conduction bands. Copyright (C) EPLA, 2012

引用

页数：6

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