For Heusler alloys to be used in spintronic applications, the half-metallic property must be maintained on surfaces. MgCaB is a half-metal with a magnetic moment of $1{\mu }_{\mathrm{B}}$. Considerable magnetic moment arises from the B atoms, and the hybridization between the p orbitals of B with the s orbitals of Mg and Ca gives rise to half-metallic characteristic. Herein, the electronic and magnetic properties of the (001) and (111) surfaces and the interface are examined. Results show that the half-metal is retained only in the bulk and on the Ca-terminated (111) surface and the spin polarization is equal to 100%. However, it is destroyed in all surface ends and the interface due to the relaxation effect obtained on the atoms at these ends and at the interface. The excellent bulk and Ca (111) surface half-metal properties of this new material indicate its potential applications in low-power electronics.

对于用于自旋电子应用的 Heusler 合金，必须在表面上保持半金属特性。MgCaB 是一种半金属，磁矩为$1{\mu }_{\mathrm{乙}}$. B 原子产生了相当大的磁矩，B 的 p 轨道与 Mg 和 Ca 的 s 轨道之间的杂化产生了半金属特性。在此，研究了 (001) 和 (111) 表面和界面的电子和磁性。结果表明，半金属仅保留在体中和以 Ca 为末端的 (111) 表面上，自旋极化等于 100%。然而，由于在这些末端和界面处的原子上获得的弛豫效应，它在所有表面末端和界面处被破坏。这种新材料优异的块体和 Ca (111) 表面半金属特性表明其在低功率电子产品中的潜在应用。