First-principles characterization of structural, elastic, electronic phase transitions and magnetic properties of FeCrScZ (Z = Si, Ge) Heusler compounds under pressure

Abstract

Inspired by the use of spin filter materials (SFM) as barriers in spintronics, we have studied the structural, elastic, electronic phase transitions and magnetic properties of FeCrScSi (FCSS) and FeCrScGe (FCSG) Heuslers under pressure (P) using the pseudo-potential plane wave (PP-PW) method. The obtained ground-state structural properties are in good agreement with existing theoretical counterparts. The calculated elastic properties show that the considered materials are mechanically stable and ductile. Disregarding pressure effects, electronic structure analysis reveals ferrimagnetic semiconducting properties for FCSS and FCSG materials. Under pressure, an electronic phase transition from spin filter material (SFM) to spin gapless semiconductor type II (SGS-II) is predicted at pressure values of 46.37 GPa and 32.48 GPa for FCSS and FCSG compounds, respectively. Above these critical pressures, the examined compounds exhibit a half metallic (HM) nature. Finally, the calculated total magnetic moment of FCSS/FCSG compound was found to be independent of the applied pressure.