https://doi.org/10.1140/epjp/s13360-023-04179-8
Regular Article
An ab-initio study of induced half metallic ferromagnetism in Hf–Nb alloy oxides
1
Department of Applied Physics, Delhi Technological University, 110042, Delhi, India
2
Department of Physics, Guru Jambheshwar University of Science and Technology, 125001, Hisar, India
3
Department of Physics and Astrophysics, Central University of Haryana, 123031, Mahendergarh, Haryana, India
e msphysik09@gmail.com, mukhtiyarsingh@dtu.ac.in
Received:
28
October
2022
Accepted:
9
June
2023
Published online:
25
June
2023
We used ab-initio calculations to examine the structural, mechanical, electronic, and magnetic properties of Hf1−xNbxO2 (x = 0, 0.25, 0.50, and 0.75). The thermodynamical and mechanical stability of the Hf–Nb alloy are ascertained through formation energy and elastic properties, respectively. We used the Tran–Blaha modified Becke–Johnson approximation to obtain a band structure that shows no band gap in the spin-up configuration but a significant band gap in the spin-down channel. This establishes the half-metallic ferromagnetic nature of the studied systems. We also calculated their Curie Temperatures within the mean field approximation and the obtained values of TC are 520.34 K, 397.91 K, and 346.89 K for x = 0.25, 0.50, and 0.75 doping concentrations. The calculated total magnetic moments are 1.018 μB, 1.975 μB, 2.978 μB per formula unit for Hf0.75Nb0.25O2, Hf0.50Nb0.50O2, Hf0.25Nb0.75O2, respectively, which are very close to the integer values. The origin of magnetism in the Hf–Nb alloy oxides is understood with the help of crystal field splitting. Our theoretical calculations may be helpful for the experimentalist to design the new high spin polarized materials at room temperature, and also provide a precise understanding of the origin of magnetism in the Hf–Nb alloy oxides.
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© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
