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The Origin of Half-Metallicity in SrO Doped with Transition Metal Atoms Silver and Gold: a First Principles Calculations

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Abstract

In this GGA study, electronic and magnetic properties were investigated with the implementation of the FP-LAPW method within the framework of DFT. Resulting compounds Ag0.125Sr0.875O and Au0.125Sr0.875O were formed by substituting transition metal atoms silver and gold in strontium oxide with 12.5% concentration. Formation energy values show the compounds are stable in the ground state. Volume optimization curves predict the doped compounds are stable in the ferromagnetic phase. Total DOS and band structure plots display half-metallicity at the Fermi level, and also magnetic moment was found in the supercells.

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Acknowledgments

The corresponding author thankfully acknowledges Prof. Peter Blaha and Prof. K. Schwarz of Vienna, Austria, for providing WIEN2k code for the computational work done in this paper.

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  1. Department of Physics, B.S Abdur Rahman Crescent Institute of Science and Technology, Vandalur, Chennai, 600048, India

    Nazir Ahmad Teli & M. Mohamed Sheik Sirajuddeen

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  1. Nazir Ahmad Teli
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  2. M. Mohamed Sheik Sirajuddeen
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Correspondence to Nazir Ahmad Teli.

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Teli, N.A., Sirajuddeen, M.M.S. The Origin of Half-Metallicity in SrO Doped with Transition Metal Atoms Silver and Gold: a First Principles Calculations. J Supercond Nov Magn 33, 2795–2800 (2020). https://doi.org/10.1007/s10948-020-05532-z

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  • DOI: https://doi.org/10.1007/s10948-020-05532-z

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