Spin-polarized calculations of structural, electronic and magnetic properties of Half Heusler alloys FeVX (X=Si, Ge, Sn) using Ab-initio method

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• 作者：M. Atif Sattar^a ; Muhammad Rashid^b ; ^{rapakistana@yahoo.com" class="auth_mail" title="E-mail the corresponding author} ; ^{muhammad.rashid@comsats.edu.pk" class="auth_mail" title="E-mail the corresponding author} ; M. Raza Hashmi^a ; M. Nasir Rasool^a ; Asif Mahmood^c ; S.A. Ahmad^a
• 关键词：Half-heusler compounds ; Half-metallic ferromagnetism ; Electronic structures ; Density functional theory
• 刊名：Materials Science in Semiconductor Processing
• 出版年：2016
• 出版时间：15 August 2016
• 年：2016
• 卷：51
• 期：Complete
• 页码：48-54
• 全文大小：2878 K

文摘

In this study, density functional theory based ab-initio calculations are utilized to investigate the electronic and magnetic properties of new series of Half Heusler FeVX (where X=Si, Ge, Sn) compounds. We have considered the C1_b-type structure of these materials in three atomic configurations, termed as α, β, and γ phases, in order to find the most stable geometric structure. The structural properties of all three phases have been determined and the effect of spin-polarization has been studied. Our calculated electronic properties suggest that the studied materials under study are half-metallic (HM) ferromagnets and stable in the α-phase. We have also employed the modified Becke–Johnson (mBJ) local spin density approximation functional for a better description of the HM response of FeVX materials. We have also shown that the HM nature of FeVX compounds is robust for a wide range of lattice constant, making these materials suitable for spintronic applications.