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

Based on density functional theory (DFT), we present the structural, electronic, magnetic and half-metallic properties of M x Sc 1-x P (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 3d 10 based transition metal impurities. By doping the impurities Cu and Zn in different concentrations, half-metallic ferromagnetic properties are observed in Cu 0.125 Sc 0.875 P and Zn 0.125 Sc 0.875 P. At reduced volume, Cu 0.25 Sc 0.75 P and Zn 0.25 Sc 0.75 P 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 MSc 2 P (M = Cu, Zn) are observed to be stable in the non-magnetic phases and exhibit metallic properties. M x Sc 1-x P (M = Cu, Zn; x = 0.125, 0.25) have negative cohesive energies, 100% of spin polarization at the E F , magnetic moments of integer values and exhibit half-metallic properties, thus providing a platform to the experimentalists in synthesizing them for spintronics technology. • ScP in zb phase exhibits semi-conducting properties. • Cu and Zn in 12.5%, 25% and 37.5% concentration are doped in the supercell Sc 8 P 8 . • Cu 0.125 Sc 0.875 P and Zn 0.125 Sc 0.875 P exhibit half-metallic ferromagnetism. • At reduced volume Cu 0.25 Sc 0.75 P and Zn 0.25 Sc 0.75 P show a transition from AFM to Ferromagnetic phase. • ScP doped with Cu has larger magnetic moments than ScP doped with Zn.