| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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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 |
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Abstract Structural, electronic, and magnetic properties of new predicted half-Heusler YCrSb and YMnSb compounds within the ordered MgAgAs C1b-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.
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Received: 13 March 2016
Revised: 21 May 2016
Accepted manuscript online:
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PACS:
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74.25.Jb
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(Electronic structure (photoemission, etc.))
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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75.20.En
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(Metals and alloys)
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75.50.Cc
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(Other ferromagnetic metals and alloys)
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Corresponding Authors:
Muhammad Rashid
E-mail: rapakistana@yahoo.com,muhammad.rashid@comsats.edu.pk
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Cite this article:
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 2016 Chin. Phys. B 25 107402
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