First principles study of electronic, elastic, optical and magnetic
properties of Rh2MnX (X=Ti, Hf, Sc, Zr, Zn) Heusler alloys
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 the context of the
Perdew-Burke-Ernzerhof (PBE) exchange-correlation energy treatment. The
computed elastic constants and elastic moduli show that all investigated
alloys are mechanically stable and ductile. It has been found that the
magnitudes of the theoretical Vickers hardness values of these alloys
are in the range of Ti> Sc> Zr>
Hf> Zn. Also, a typical metallic behavior is obtained for
all alloys after agreement of mechanical, electronic and optical data.
On the other side, all alloys show strong ferromagnetic ordering
following the magnetic moment ( µB ) rank of Ti > Zr
> Hf > Sc > Zn. Our calculated µB data also agree well with the former theoretical results of Rh2MnX (X=Ti, Hf, Sc, Zr, Zn) Heusler alloys.