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(111), (001), and (110) surface effects on the stability and electronic-magnetic properties of Mn3P alloy

A B S T R A C T In this theoretical study, we predict the (111), (001), and (110) Mn3P compounds with a DO3-Type-structure. We first calculated the stability, and surface effects on the pure terminations of Mn3P (111), (001), and (110) surfaces using first-principle computations. Pure (111), (110), as well as the Mn2-(001) terminations, lose their half-metallic (HM) ferrimagnetic property, with higher spin polarisation (SP) (75%) for Mn2-(111) than for the other terminations. These terminations present metallic properties because the spin-up and spin-down pass the Fermi level (єF). The Mn1-P termination remained HM with full SP; this is because of the strong coupling between the surface and subsurface, which indicates that this surface is a typical candidate for spin devices. The spin magnetic moments (SMMs) were investigated in all surface states. The SMM values of the central layers of the (111), (001), and (110) terminations were similar to those in the bulk, while the SMMs in the surface layer were higher than those in the bulk Mn3P.

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