Structural, Magnetic, Electronic, and Optical Properties of New Half-Metallic Half-Heusler Alloys MVSn (M = Pd and Pt): First-Principles DFT Study

Transition-metal half-Heusler (HH) alloys have attracted extensive attention in the fields of spintronics and optoelectronics technologies due to their unique magnetic, electronic and optical structures. In this work, the structural, magnetic, electronic and optical properties of MVSn (M = Pd and Pt) half-Heusler alloys are investigated using the density functional theory (DFT) implemented in the WIEN2k code. Both MVSn compounds are found to have ferromagnetic (FM) character plus half-metallic (HM) nature with small band-gap of 0.478 and 0.859 eV in spin-up channel. The FM magnetic properties of both MVSn compounds are found to follow the Slater-Pauling principle with total spin magnetic moment of 1.0 µB. In addition, the optical properties are investigated as a function of photon energy and we found that two compounds of MVSn show favorable absorption, optical conductivity, and refractivity. From the results obtained, it is obvious that MVSn materials have the high potential of being used in spintronics and optoelectronics applications.