Resumen

TAB, S. et al. Structural, elastic, electronic, and magnetic properties of quaternary alloys BBi_0.75 Mn_0.125 N_0.125: A first-principles study. Rev. mex. fis. [online]. 2020, vol.66, n.5, pp.627-631.  Epub 31-Ene-2022. ISSN 0035-001X.  https://doi.org/10.31349/revmexfis.66.627.

In this study, we have employed the first-principle methods based on density functional theory to investigate the structural, elastic, electronic, and magnetic properties of BBi0.75Mn0.125N0.125. The exchange and correlation potential are described by the generalized gradient approximation of Perdew, Burke, and Ernzerhof (GGA-PBEsol) + SOC coupled with TB-mBJ approaches. The studied structure shows that the compound BBi0.75Mn0.125N0.125 is stable in the ferromagnetic phase, the elastic property indicates that the structure is brittle and mechanically stable. The half-metallic description is predicted with the energy spin bandgap in the spin-up channel. The structure attributed to half-metallic ferromagnetism could be suitable for spintronics devices. To our knowledge, this is the first time that a study has been done on this alloy, and we would like it to serve as a reference for the next studies.

Palabras llave : First-principles computation; GGA-PBEsol approximation; SOC; TB-mBJ; magnetic properties.

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