Abstract
Half-metallic ferromagnetism in the Ga1 − xCr x N compound at different concentrations, x = 25, 12.5 and 6.25 %, have been investigated using density functional theory as implemented in code Spanish Initiative for Electronic Simulations with Thousands of Atoms (SIESTA) using LDA + U as exchange-correlation (XC) potential, to find out the possibility of new diluted DMSs. The outcomes reveal that transition metal atom (Cr) doping in GaN induces ferromagnetism. The 3d levels of the TM ion originate a half-metallic gap at the Fermi level in the majority spin channel for all concentrations. Moreover, diluted magnetic semiconductor compounds retain the half-metallic nature at all concentrations, i.e., x = 0.25, 0.125 and 0.0625, with 100 % spin polarization at the Fermi level (E F). The total magnetic moment of these compounds is due to Cr-3d states, and the existence of a small magnetic moment on Ga and N, non-magnetic atoms, for all doping concentrations is a consequence of p-d hybridization of Cr-d and N-p states. The calculated values of s-d exchange constant N α and p-d exchange constant N βconfirm the ferromagnetic character of the Cr-doped GaN compound.
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Acknowledgments
We are grateful to the Department of Physics, Panjab University, Chandigarh, for providing us with the HPCC facility. We also extend our heartfelt thanks to the SIESTA group for making the computational code available to us for our research work.
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Rani, A., Kumar, R. LDA + U Study of Induced Half Metallicity in Cr-Doped GaN. J Supercond Nov Magn 30, 1483–1491 (2017). https://doi.org/10.1007/s10948-016-3938-8
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DOI: https://doi.org/10.1007/s10948-016-3938-8