Theoretical investigations of half-metallic ferromagnetism in new Half—Heusler YCrSb and YMnSb alloys using first-principle calculations

doi:10.1088/1674-1056/25/10/107402

中国物理B ›› 2016, Vol. 25 ›› Issue (10): 107402-107402.doi: 10.1088/1674-1056/25/10/107402

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

Theoretical investigations of half-metallic ferromagnetism in new Half—Heusler YCrSb and YMnSb alloys using first-principle calculations

M Atif Sattar, Muhammad Rashid, M Raza Hashmi, S A Ahmad, Muhammad Imran, Fayyaz Hussain

1 Department of Physics Simulation Laboratory, the Islamia University of Bahawalpur, 63100, Pakistan;
2 Department of Physics, COMSATS Institute of Information Technology, 44000 Islamabad, Pakistan;
3 Department of Physics, Bahauddin Zakariya University, Multan 60800, Pakistan

收稿日期:2016-03-13 修回日期:2016-05-21 出版日期:2016-10-05 发布日期:2016-10-05
通讯作者: Muhammad Rashid E-mail:rapakistana@yahoo.com,muhammad.rashid@comsats.edu.pk

Theoretical investigations of half-metallic ferromagnetism in new Half—Heusler YCrSb and YMnSb alloys using first-principle calculations

M Atif Sattar¹, Muhammad Rashid², M Raza Hashmi¹, S A Ahmad¹, Muhammad Imran³, Fayyaz Hussain³

1 Department of Physics Simulation Laboratory, the Islamia University of Bahawalpur, 63100, Pakistan;
2 Department of Physics, COMSATS Institute of Information Technology, 44000 Islamabad, Pakistan;
3 Department of Physics, Bahauddin Zakariya University, Multan 60800, Pakistan

Received:2016-03-13 Revised:2016-05-21 Online:2016-10-05 Published:2016-10-05
Contact: Muhammad Rashid E-mail:rapakistana@yahoo.com,muhammad.rashid@comsats.edu.pk

摘要/Abstract

摘要： Structural, electronic, and magnetic properties of new predicted half-Heusler YCrSb and YMnSb compounds within the ordered MgAgAs C1_b-type structure are investigated by employing first-principal calculations based on density functional theory. Through the calculated total energies of three possible atomic placements, we find the most stable structures regarding YCrSb and YMnSb materials, where Y, Cr(Mn), and Sb atoms occupy the (0.5, 0.5, 0.5), (0.25, 0.25, 0.25), and (0, 0, 0) positions, respectively. Furthermore, structural properties are explored for the non-magnetic and ferromagnetic and anti-ferromagnetic states and it is found that both materials prefer ferromagnetic states. The electronic band structure shows that YCrSb has a direct band gap of 0.78 eV while YMnSb has an indirect band gap of 0.40 eV in the majority spin channel. Our findings show that YCrSb and YMnSb materials exhibit half-metallic characteristics at their optimized lattice constants of 6.67 Å and 6.56 Å, respectively. The half-metallicities associated with YCrSb and YMnSb are found to be robust under large in-plane strains which make them potential contenders for spintronic applications.

关键词: electronic structures, density functional theory, metals and alloys, other ferromagnetic metals and alloys

Abstract: Structural, electronic, and magnetic properties of new predicted half-Heusler YCrSb and YMnSb compounds within the ordered MgAgAs C1_b-type structure are investigated by employing first-principal calculations based on density functional theory. Through the calculated total energies of three possible atomic placements, we find the most stable structures regarding YCrSb and YMnSb materials, where Y, Cr(Mn), and Sb atoms occupy the (0.5, 0.5, 0.5), (0.25, 0.25, 0.25), and (0, 0, 0) positions, respectively. Furthermore, structural properties are explored for the non-magnetic and ferromagnetic and anti-ferromagnetic states and it is found that both materials prefer ferromagnetic states. The electronic band structure shows that YCrSb has a direct band gap of 0.78 eV while YMnSb has an indirect band gap of 0.40 eV in the majority spin channel. Our findings show that YCrSb and YMnSb materials exhibit half-metallic characteristics at their optimized lattice constants of 6.67 Å and 6.56 Å, respectively. The half-metallicities associated with YCrSb and YMnSb are found to be robust under large in-plane strains which make them potential contenders for spintronic applications.

Key words: electronic structures, density functional theory, metals and alloys, other ferromagnetic metals and alloys

中图分类号: (Electronic structure (photoemission, etc.))

74.25.Jb

71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 75.20.En (Metals and alloys) 75.50.Cc (Other ferromagnetic metals and alloys)

M Atif Sattar, Muhammad Rashid, M Raza Hashmi, S A Ahmad, Muhammad Imran, Fayyaz Hussain. Theoretical investigations of half-metallic ferromagnetism in new Half—Heusler YCrSb and YMnSb alloys using first-principle calculations[J]. 中国物理B, 2016, 25(10): 107402-107402.

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Theoretical investigations of half-metallic ferromagnetism in new Half—Heusler YCrSb and YMnSb alloys using first-principle calculations

Theoretical investigations of half-metallic ferromagnetism in new Half—Heusler YCrSb and YMnSb alloys using first-principle calculations

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