Structural, electronic, magnetic and mechanical properties of the full-Heusler compounds Ni2Mn(Ge,Sn) and Mn2NiGe

Abstract

Abstract Mn-Ni based full-Heusler alloys belong to novel half-metallic compounds with a promising set of physical properties for applications as functional materials. Based on first principles calculations, the electronic structures, the magnetic and mechanical properties of Ni2Mn(Ge,Sn) and Mn2NiGe full-Heusler alloys have been investigated in detail. The results revealed that the Mn2NiGe with Hg2CuTi type structure is more stable; on the other hand, for Ni2Mn(Ge,Sn), the Cu2MnAl type structure is more stable. The Mn2NiGe alloys are found to be half-metallic with an integer value of total magnetic moment of 4 μB which makes them interesting materials in the field of spintronics. The Ni2Mn(Ge,Sn) alloys exhibit metallic character in both Hg2CuTi and Cu2MnAl type structures. The calculated B/G ratios for all the considered compounds Ni2Mn(Ge,Sn) and Mn2NiGe are greater than 1.75; therefore, these alloys are ductile, and the calculated Cauchy’s pressure is positive, which also classified these compounds as ductile materials.