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

被引：23

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

共 29 条

[1]

Blaha P., 2001, AUGMENTED PLANE WAVE, V60

[2] Evidence for the half-metallic ferromagnetic state of Fe3O4 by spin-resolved photoelectron spectroscopy -: art. no. 064417 [J].

Dedkov, YS ;

Rüdiger, U ;

Güntherodt, G .

PHYSICAL REVIEW B, 2002, 65 (06) :1-5

[3] NEW CLASS OF MATERIALS - HALF-METALLIC FERROMAGNETS [J].

DEGROOT, RA ;

MUELLER, FM ;

VANENGEN, PG ;

BUSCHOW, KHJ .

PHYSICAL REVIEW LETTERS, 1983, 50 (25) :2024-2027

[4] Origin and properties of the gap in the half-ferromagnetic Heusler alloys [J].

Galanakis, I ;

Dederichs, PH ;

Papanikolaou, N .

PHYSICAL REVIEW B, 2002, 66 (13) :1-10

[5] Half-metallic ferromagnetism in zinc-blende CaC, SrC, and BaC from first principles [J].

Gao, G. Y. ;

Yao, K. L. ;

Sasioglu, E. ;

Sandratskii, L. M. ;

Liu, Z. L. ;

Jiang, J. L. .

PHYSICAL REVIEW B, 2007, 75 (17)

[6] A first-principles study of half-metallic ferromagnetism in binary alkaline-earth nitrides with rock-salt structure [J].

Gao, G. Y. ;

Yao, K. L. ;

Liu, Z. L. ;

Zhang, J. ;

Fan, S. W. .

PHYSICS LETTERS A, 2008, 372 (09) :1512-1515

[7] Half-metallic ferromagnetism in rocksalt and zinc-blende MS (M=Li, Na and K): A first-principles study [J].

Gao, G. Y. ;

Yao, K. L. ;

Song, M. H. ;

Liu, Z. L. .

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2011, 323 (21) :2652-2657

[8] Half-metallic sp-electron ferromagnets in rocksalt structure: The case of SrC and BaC [J].

Gao, G. Y. ;

Yao, K. L. .

APPLIED PHYSICS LETTERS, 2007, 91 (08)

[9]

Gao G.Y., 2007, J PHYS CONDENS MATT, V19

[10] Half-metallicity in the full-Heusler Co2ScP compound: A density functional study [J].

Kervan, Nazmiye .

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2012, 324 (23) :4114-4117

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