Investigation of the elastic, mechanical, electronic, magnetic and optical properties of NbBiCs half-Heusler by density functional theory method

potential candidate for using in spintronic and optoelectronic devices. Using first principle calculations based on density functional theory within generalized gradient approximation (GGA), we studied the elastic,mechanical, electronic, magnetic and optical properties of NbBiCs half-Heusler alloy in bulk state. Spin polarization at Fermi level is 97.6% and 100% whitin GGA and GGA+mBJ, respectively. The real part of the dielectric function for half-Heusler alloy NbBiCs in α phase for energies greater than 20eV converge to one, indicating that it act as an isotropic insulator and also the refractive index for energies greater than 7.5 eV is less than one, indicating super-liminance.