Band structure calculations of Ti2FeSn: A new half-metallic compound

被引：40
作者：
Birsan, A. [1 ]
Palade, P. [1 ]
机构：
[1] Natl Inst Mat Phys, Bucharest, Romania
来源：
INTERMETALLICS | 2013年 / 36卷
关键词：
Ternary alloy systems; Electronic structure; Magnetic properties; Ab-initio calculations; GENERALIZED GRADIENT APPROXIMATION; HEUSLER ALLOYS; MAGNETIC-PROPERTIES; FERRIMAGNETISM; GA; FE; GE;
D O I：
10.1016/j.intermet.2013.01.005
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：
Within the framework of density functional theory, the electronic structure and magnetic properties have been studied for the Ti2FeSn full-Heusler compound. The ferromagnetic state is found to be energetically more favorable than paramagnetic and antiferromagnetic states. The spin-polarized results show that Ti2FeSn compound has half-metallic ferromagnetic character with a total spin moment of 2 mu(B) and a band gap in the minority spin channel of 0.489 eV, at the equilibrium lattice constant a = 6.342 angstrom. (C) 2013 Elsevier Ltd. All rights reserved.
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页码：86 / 89
页数：4
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