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 polarization (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 (є_F). 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.

在这项理论研究中，我们预测具有DO ₃型结构的（111），（001）和（110）Mn ₃ P化合物。我们首先使用第一原理计算来计算Mn ₃ P（111），（001）和（110）表面的稳定性以及对纯Mn ₃ P表面的影响。纯的（111），（110）以及Mn _2- （001）端子失去了半金属（HM）亚铁磁性质，而Mn _2-（111）的自旋极化（SP）更高（75％）而不是其他终端。这些终端呈现金属性质，因为自旋向上和向下自旋通过费米能级（є _˚F）。锰₁–P终止仍然是具有完整SP的HM；这是因为表面和次表面之间的强耦合，这表明此表面是自旋设备的典型候选对象。在所有表面状态下研究了自旋磁矩（SMM）。（111），（001）和（110）端子中心层的SMM值与整体中的相似，而表层中的SMM高于整体Mn ₃ P中的SMM 。