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
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DOI: 10.1016/j.vacuum.2021.110328
Abstract: 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… read more here.
Keywords: mscp quaternary; gga; metallic properties; half metallic ... See more keywords