Half-metallic ferromagnetism in the CsSe compound by density functional theory

被引：22

作者：

Karaca, Mustafa ^{[1
]}

Kervan, Selcuk ^{[1
]}

Kervan, Nazmiye ^{[1
]}

机构：

[1] Gazi Univ, Polath Sci & Arts Fac, Dept Phys, TR-06900 Ankara, Turkey

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2015年 / 639卷

关键词：

s-p ferromagnet; Electronic structure; Ab-initio calculations; GENERALIZED GRADIENT APPROXIMATION; ROCK-SALT; 1ST-PRINCIPLES;

D O I：

10.1016/j.jallcom.2015.03.164

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The full-potential linearized augmented plane wave (FPLAPW) method based on the density functional theory is used to investigate the structural, magnetic and half-metallic properties of the CsSe compound in the CsCl-type, NaCl-type, ZnS-type, NiAs-type and wurtzite structures. The results show that the ferromagnetic ground state of the CsSe compound is the most stable with CsCl-type structure with a total magnetic moment of 1 mu(B)/f.u. although this compound does not include transition metal atoms. The CsSe compound is half-metallic ferromagnet for all types of structure. The half-metallic band gap is about 3.5 eV for all types of structure. The Curie temperature is estimated to be 390 K in the mean field approximation (MFA). (C) 2015 Elsevier B. V. All rights reserved.

引用

页码：162 / 167

页数：6

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