Prediction of half-metallic ferromagnetism (HMF) in hypothetical Heusler compound Co2VSb using modified Becke Johnson (mBJ) potential

被引：19

作者：

Rai, D. P. ^{[1
]}

Maibam, J. ^{[2
]}

Sharma, B. I. ^{[3
]}

Shankar, A. ^{[4
]}

Sandeep ^{[4
]}

Thapa, R. K. ^{[4
]}

Ke, San Huang ^{[1
,5
]}

机构：

[1] Beijing Computat Sci Res Ctr, Beijing 100084, Peoples R China

[2] Manipur Univ, Dept Phys, Imphal 795003, India

[3] Assam Univ, Dept Phys, Silchar 788011, India

[4] Mizoram Univ, Dept Phys, Aizawl 796004, India

[5] Tongji Univ, Dept Phys, MOE, Key Lab Adv Microstruct Mat, Shanghai 200092, Peoples R China

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2014年 / 589卷

关键词：

GGA; LSDA plus U; mBJ potential; HMF; BEHAVIOR; SPIN;

D O I：

10.1016/j.jallcom.2013.12.049

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：

In search of half-metallic ferromagnetism, we have studied the electronic and magnetic properties of Co2VSb by using the different tools like GGA, LSDA+ U and mBJ potential based on density functional theory (DFT). The compound Co2VSb is analogous to Co2VAl, Co2VSn and Co2VGa, these compounds were studied theoretically and experimentally by Buschow and Engen. We expect the similar kind of properties from Co2VSb as that of Co2VAl, Co2VSn and Co2VGa. The mBJ potential is considered to be more effective as compared to LDA and GGA which gives higher value of band gap. The theoretical lattice constant obtained from volume optimization is 6.072 angstrom. The calculated value of energy gaps was found to be 0.20 eV, 1.00 eV and 1.30 eV for GGA, LSDA+ U and mBJ respectively. Our results of band gap calculation predicts that mBJ overestimate the results of GGA, LSDA and LSDA+ U. (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：553 / 557

页数：5

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