The structural, electronic and magnetic properties of quaternary Heusler alloy TiZrCoIn

被引：40

作者：

Yan, Peng-Li ^{[1
]}

Zhang, Jian-Min ^{[1
]}

Xu, Ke-Wei ^{[2
]}

机构：

[1] Shaanxi Normal Univ, Coll Phys & Informat Technol, Xian 710119, Shaanxi, Peoples R China

[2] Xian Univ Arts & Sci, Coll Phys & Mech & Elect Engn, Xian 710065, Shaanxi, Peoples R China

来源：

SOLID STATE COMMUNICATIONS | 2016年 / 231卷

基金：

中国国家自然科学基金;

关键词：

Quaternary Heusler alloy; Half-metallic; Electronic structures; Magnetic properties; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; HALF-METALLICITY; GA; SI; GE;

D O I：

10.1016/j.ssc.2016.02.006

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Employing the first-principles calculations, we have investigated the structural, electronic and magnetic properties of quaternary Heusler alloy TiZrColn. The TiZrColn alloy with type (I) configuration is predicted to be half-metallic ferromagnet at its equilibrium lattice constant 6.525 angstrom with an indirect band gap of 0.930 eV in minority spin channel. The total magnetic moment is 2 mu(B)/f.u., following the Slater-Pauling rule mu(t) = Z(t) - 18. Moreover, the negative formation energy indicates the thermodynamical stability of this alloy. The band gap of minority spin channel is determined by the bonding (t(2g)) and anti bonding (t(1u)) states created from the hybridizations of the d states of transition metal atoms Ti, Zr and Co. In addition, the HM, character is kept as hydrostatic strain ranged from -10% to 7.6% and tetragonal strain ranged from -19% to 27%. (C) 2016 Elsevier Ltd. All rights reserved.

引用

页码：64 / 67

页数：4

共 28 条

[1] High spin polarization in CoFeMnGe equiatomic quaternary Heusler alloy [J].

Bainsla, Lakhan ;

Suresh, K. G. ;

Nigam, A. K. ;

Raja, M. Manivel ;

Varaprasad, B. S. D. Ch. S. ;

Takahashi, Y. K. ;

Hono, K. .

JOURNAL OF APPLIED PHYSICS, 2014, 116 (20)

[2] Robust half-metallic ferromagnet of quaternary Heusler compounds ZrCoTiZ(Z = Si, Ge, Ga and Al) [J].

Berri, Saadi ;

Ibrir, Miloud ;

Maouche, Djamel ;

Attallah, Mourad .

COMPUTATIONAL CONDENSED MATTER, 2014, 1 :26-31

[3] First principles study of structural, electronic and magnetic properties of ZrFeTiAl, ZrFeTiSi, ZrFeTiGe and ZrNiTiAl [J].

Berri, Saadi ;

Ibrir, Miloud ;

Maouche, Djamel ;

Attallah, Mourad .

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2014, 371 :106-111

[4] New quarternary half metallic material CoFeMnSi [J].

Dai, Xuefang ;

Liu, Guodong ;

Fecher, Gerhard H. ;

Felser, Claudia ;

Li, Yangxian ;

Liu, Heyan .

JOURNAL OF APPLIED PHYSICS, 2009, 105 (07)

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

DEGROOT, RA ;

MUELLER, FM ;

VANENGEN, PG ;

BUSCHOW, KHJ .

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

[6] OPTICAL STUDIES ON COLORED INTERMETALLIC PHASES [J].

DREWS, J ;

EBERZ, U ;

SCHUSTER, HU .

JOURNAL OF THE LESS-COMMON METALS, 1986, 116 (01) :271-278

[7]

Fecher G.H., 2006, J APPL PHYS, V99

[8] Spintronics: A challenge for materials science and solid-state chemistry [J].

Felser, Claudia ;

Fecher, Gerhard H. ;

Balke, Benjamin .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2007, 46 (05) :668-699

[9] High-TC fully compensated ferrimagnetic semiconductors as spin-filter materials: the case of CrVXAl (X = Ti, Zr, Hf) Heusler compounds [J].

Galanakis, I. ;

Ozdogan, K. ;

Sasioglu, E. .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2014, 26 (08)

[10] A proposal for an alternative class of spin filter materials: Hybridization-induced high-TC ferromagnetic semiconductors CoVXAl (X = Ti, Zr, Hf) [J].

Galanakis, I. ;

Ozdogan, K. ;

Sasioglu, E. .

APPLIED PHYSICS LETTERS, 2013, 103 (14)

← 1 2 3 →