Structural, half-metallic, electronic, magnetic and pressure-induced elastic changes of PdVSi, PdVGe, PdVSn, and PdVSb alloys

The half-metallic and pressure-induced elastic properties of PdVSi, PdVGe, PdVSn, and PdVSb were investigated. First, FM phases were obtained energetically as the most stable. The semiconducting characters seemed in spin-down states. The band gaps were calculated as 0.807 eV, 0.676 eV, 0.481 eV and 0.370 for PdVSi, PdVGe, PdVSn, and PdVSb, respectively. Since the spin polarization value of PdVSb alloy is less than 100% in GGA method, it is nearly half-metallic ferromagnetic, while other alloys are true half-metallic ferromagnetic. However, in HSE method, the forbidden and half-metallic band gaps were also calculated for PdVSb alloy as 0.375 eV and 0.134 eV, respectively. HSE method has a direct effect on the band gap values. PdVSi, PdVGe, and PdVSn, alloys have 1.00 μB/f.u. total magnetic moments, while PdVSb alloy has 2.00 μB/f.u. total magnetic moment. According to elastic results, all alloys are elastically stable and ductile materials. Debye temperatures were obtained as 371.53 K, 317.71 K, 311.78 K, and 263.13 K at 0 GPa pressure. PdVSi, PdVGe, PdVSn, and PdVSb alloys have been obtained as very remarkable materials with their structural, electronic, magnetic and pressure-induced elastic properties.