Exploring the physical properties of Mn₂VSi and Mn₂VGe Heusler alloys under high pressure conditions: a theoretical investigation using GGA and TB-mBJ calculation

Abstract The investigation into Mn 2 VSi and Mn 2 VGe Heusler alloys has yielded crucial insights into their structural, mechanical, thermal, electronic, and magnetic attributes. Employing Density Functional Theory (DFT) with Generalized Gradient Approximation (GGA) and Tran Blaha modified Becke Johnson (TB-mBJ) method, these alloys were comprehensively analyzed. Structurally, both compounds exhibited stability in the regular Heusler structure, with precise lattice constants and pressure-volume variations. Elastic properties indicated mechanical stability and ductile behavior, with enhanced material strength under elevated pressure. Thermodynamic assessments revealed behavior under extreme conditions, while electronic properties showed half-metallic behavior and semiconducting characteristics. Magnetic moments decreased with pressure, signaling a magnetic transition state in alloys. This theoretical study provides valuable insights into Mn 2 VSi and Mn 2 VGe compounds, offering potential applications in spintronics and magnetic sensors.