First principles study of electronic, elastic, optical and magnetic properties of Rh2MnX (X = Ti, Hf, Sc, Zr, Zn) Heusler alloys
作者： Gökay Uğur , Şule Uğur , Melek Güler , Emre Güler
DOI: 10.1002/QUA.26606
关键词:
摘要: We report the electronic, elastic, mechanical, optical and magnetic properties of Rh2MnX (X=Ti, Hf, Sc, Zr, Zn) Heusler alloys performed within density functional theory (DFT). The generalized gradient approximation (GGA) was used for calculations in context Perdew-Burke-Ernzerhof (PBE) exchange-correlation energy treatment. computed elastic constants moduli show that all investigated are mechanically stable ductile. It has been found magnitudes theoretical Vickers hardness values these range Ti> Sc> Zr> Hf> Zn. Also, a typical metallic behavior is obtained after agreement electronic data. On other side, strong ferromagnetic ordering following moment ( µB ) rank Ti > Zr Hf Sc Our calculated data also agree well with former results alloys.
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