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Theoretical Investigation of Half-metallicity and Pressure-induced Half-metallic Band Gap in Half Heusler RuMnZ (Z = Si, Ge, Sn, P, As, Sb, Se, and Te) Alloys

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Abstract

We predict a series of XYZ-type half-Heusler RuMnZ (Z = Si, Ge, Sn, P, As, Sb, Se, and Te) alloys, using density functional theory (DFT) calculations. Structural, electronic structure, magnetic moments, and elastic properties are carried out using both GGA and GGA+U approximations to determine the viability of this series of alloys for spintronic applications. The band structure (BS) and density of states (DOS) calculations are carried out to explain the half-metallic and magnetic nature of the predicted alloys. RuMnZ alloys stabilize to the F\(\overline{4 }\)3 m space group with a ferrimagnetic (FiM) ground state, with the exception of RuMnSn, which has a ferromagnetic (FM) ground state. Interestingly, RuMnP/As/Te alloys exhibit half-metallic properties with 100% spin polarization at the Fermi level among the predicted alloys. When U is included in the calculations (GGA+U), the half-metallicity is completely lifted. Further, upon incorporating pressure under GGA+U, a band gap is induced again, and the half-metallicity in RuMnTe is robust up to a compressive pressure of 140 GPa. Calculation of the elastic properties shows that RuMnZ has a ductile nature.

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Acknowledgements

The authors thank the grant from DST (Grant no. SR/NM/NS – 1024/2016), Government of India to establish the cluster computing facility.

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  1. Condensed Matter Theory Laboratory, Department of Physics, National Institute of Technology, Tiruchirappalli, 620015, India

    Narayanan Namboodiri Puthusseri & Baskaran Natesan

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Puthusseri, N.N., Natesan, B. Theoretical Investigation of Half-metallicity and Pressure-induced Half-metallic Band Gap in Half Heusler RuMnZ (Z = Si, Ge, Sn, P, As, Sb, Se, and Te) Alloys. J Supercond Nov Magn 36, 1953–1966 (2023). https://doi.org/10.1007/s10948-023-06633-1

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