First Principle Calculation of Structural, Electronic and Magnetic Properties of Mn2RhSi Heusler Alloy.

The Mn2 based Heusler compounds are of great interest due to their potential ferrimagnetic properties & high spin polarization ratio. First principle calculation using ab initio density functional theory using ultra soft pseudo potential and generalized gradient approximation (GGA) with implementation of spin have been used to calculate the structural, magnetic and electronic properties of Mn2RhSi. The present study reveals that the Mn2RhSi is stable in Hg2CuTi type structure and exhibit half metallic ferromagnetic nature at equilibrium lattice constant. Total magnetic moment of Mn2RhSi is about 3.00 µB which obeys Slater Pauling (SP) rule M" = Z"-24. Antiparallal spin magnetic moment of Mn (I) and Mn (II) atoms which confirms the half-metallic nature of material. The present values of magnetic moment and lattice constant agree with previously reported results. High value of spin polarization ratio is critical for enhancement of efficiency of spintronics devices. [ABSTRACT FROM AUTHOR]