Bulk, Surfaces and interfaces half-metallicity for zinc blende NiO: Modified Becke-Johnson potential investigation

被引：4

作者：

Xu, Hong-Bin ^{[1
]}

Fan, Shuai-Wei ^{[2
]}

Yang, Xiong-Bo ^{[2
]}

Pan, Li-Qing ^{[2
]}

Yao, Kai-Lun ^{[3
]}

机构：

[1] Guizhou Normal Coll, Sch Phys & Elect Sci, Guiyang 550018, Peoples R China

[2] China Three Gorges Univ, Dept Phys, Yichang 443002, Peoples R China

[3] Huazhong Univ Sci & Technol, Sch Phys, Wuhan 430074, Peoples R China

来源：

JAPANESE JOURNAL OF APPLIED PHYSICS | 2014年 / 53卷 / 12期

基金：

中国国家自然科学基金;

关键词：

ELECTRONIC-STRUCTURES; SPIN INJECTION; FERROMAGNETISM; STATE; FILMS; METAL;

D O I：

10.7567/JJAP.53.125801

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

The half-metallicity and electronic structures for the bulk, surfaces and interfaces of zinc blende (ZB) NiO are investigated by using full potential linearized augment plane wave method with the modified Becke and Johnson potential. Obtained results reveal ZB NiO is half-metallic ferromagnet with half-metallic gap 0.80 eV. Smaller energy difference between ZB and stable rocksalt phase, negative cohesive energy and heat of formation imply ZB NiO could obtain experimentally. Both Ni- and O-termianted (001) surfaces as well as interfaces GaN/NiO, AIN/NiO, and ZnO/NiO preserve half-metallicity, suggesting ZB NiO, when realized experimentally, would be a promising half-metallic ferromagnet for spintronics devices application. (C) 2014 The Japan Society of Applied Physics

引用

页数：4

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