Heusler compounds as an impressive group of materials with a vast potential for different applications such as future energy, thermoelectric and spintronics are great interest to materials scientists. Dynamical, electronic and optical properties of Fe2TaAl and Fe2TaGa full-Heusler alloys have been studied in the framework of the density functional theory (DFT). The main goal of this manuscript is tuning of the electronic and optical properties of compounds by applying hydrostatic pressure. The electronic results show that both compounds are semiconductors with energy gap about 0.84 and 0.64 eV, respectively. Also, an indirect to direct gap transition occurs for Fe2TaAl and Fe2TaGa at 5 and 80 GPa pressure, respectively. Calculated phonon dispersion illustrates that both compounds are stable at the range of applied pressure. Also, a blue shift can be observed for optical conductivity spectra by increasing pressure. The results illustrate that electronic and optical properties of mentioned Heusler alloys can be tuned moderately by using hydrostatic pressure.
NSTL
Elsevier