DFT calculations on the ternary MScP, quaternary MSc2P (M = Cu, Zn), and Cu and Zn doped in semiconducting scandium phosphide by GGA and GGA+U approach

Abstract Based on density functional theory (DFT), we present the structural, electronic, magnetic and half-metallic properties of MxSc1-xP (M = Cu, Zn; x = 0.125, 0.25, 0.375) by using the full potential linearized augmented plane wave (FP-LAPW) method. ScP in zinc blende structure in the undoped state exhibits semiconducting properties. To investigate the changes in electronic and magnetic properties, supercells created used different parameters and dimensions are doped with 3d10 based transition metal impurities. By doping the impurities Cu and Zn in different concentrations, half-metallic ferromagnetic properties are observed in Cu0.125Sc0.875P and Zn0.125Sc0.875P. At reduced volume, Cu0.25Sc0.75P and Zn0.25Sc0.75P also exhibit half-metallic properties in the ferromagnetic phase. The GGA + U method also confirms the half-metallic behavior of these compounds. The ternary MScP and quaternary MSc2P (M = Cu, Zn) are observed to be stable in the non-magnetic phases and exhibit metallic properties. MxSc1-xP (M = Cu, Zn; x = 0.125, 0.25) have negative cohesive energies, 100% of spin polarization at the EF, magnetic moments of integer values and exhibit half-metallic properties, thus providing a platform to the experimentalists in synthesizing them for spintronics technology.