Structural, elastic, electronic, and magnetic properties of quaternary alloys BBi0.75Mn0.125N0.125 : a first-principles study

S. Tab, A. Boudali, M. Berber, M. Driss khodja, O. Lhaj El Hachemi, H. Moujri


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 show that the compound BBi0.75Mn0.125N0.125 is stable in ferromagnetic phase, the elastic property indicate that the structure is brittle and mechanically stable. The half metallic description is predicted with energy spin band gap in spin up channel. The structure attributed 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.


First-Principles Computation, GGA-PBEsol Approximation, SOC, TB-mBJ, Magnetic properties.

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