Magneto-electronic studies of anti-perovskites NiNMn3 and ZnNMn3 AITranslate

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DOI：https://doi.org/10.1016/j.commatsci.2013.07.040

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Highlights • Anti-perovskites NiNMn3 and ZnNMn3 are theoretically investigated. • The electronic band structure reveals that both compounds are metals. • The optimized ground state magnetic phases of both compounds are anti-ferromagnetic. • The magnetic properties show that they can be used in spin based devices. Density functional theory is used to investigate the structural, electronic and magnetic properties of the anti-perovskites NiNMn3 and ZnNMn3. The calculated structural parameters are found consistent with the experimental results. The spin-polarized calculations of the electronic properties show metallic nature of these compounds. Furthermore the magnetic phase for each compound is optimized, which reveals that both of these compounds prefer anti-ferromagnetic phase. The calculated effective magnetic moments are also found consistent with the experimental values. The studies presented in this paper confirm the magnetoresistive nature of these compounds.