First‐Principles Study of the Structural, Phase‐Stability, Electronic, Magnetic, and Elastic Properties of Heusler Alloys VXRh2 (X=Si, Ge, and Sn)

Abstract

Heusler compounds have generated significant interest in spintronics due to their unique features. The structural stability, electronic structure, magnetic, and elastic properties of Heusler alloys VXRh2 (X = Sn, Ge, and Si) are investigated using first‐principles calculations of density functional theory in the Quantum Espresso code. The alloys exhibit three magnetic states (nonmagnetic, ferromagnetic, and ferrimagnetic) and several structural phases (face centered cubic (FCC) and tetragonal). It is found that pressures below 0 GPa produce the FCC phase, while greater pressures produce two tetragonal phases. VSnRh2 is a ferromagnetic metal, while VSiRh2 and VGeRh2 exhibit excellent half‐metallic ferromagnetism. The equilibrium lattice constants of VSiRh2 and VGeRh2 are stable against changes, making these Heusler alloys ideal for spintronic devices. Elastic constant computations show that compounds are mechanically stable.