3d过渡金属原子单层在Pd(001)表面磁性的第一性原理研究

用第一性原理基础上的超软赝势方法的总能计算，研究了3d过渡金属(Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn)在Pd(001)表面的单层p(1×1)和c(2×2)结构的表面磁性和总能. 所得结果表明：对于Sc, Ti, V和Cr只存在p(1×1)的铁磁性结构，而Mn只有c(2×2)的反铁磁结构存在. Fe, Co和Ni这三种元素上述两种结构都存在，但是总能上p(1×1)的铁磁结构要低些，因此是比较稳定的结构. 而Cu和Zn在该表面上的单层中不存在上述两种结构. 对于V的p(1×1)铁磁结构，计算得到的每个V原子磁矩为2.41μ_B，大于用全电子方法得到的0.51μ_B. 两种计算方法得到其他金属原子 (Cr，Mn，Fe，Co，Ni)的表面磁矩比较相近，都比孤立原子磁矩略小. 关键词： Pd(001)表面 过渡金属原子单层 表面磁性

Magnetism of 3d transition metal monolayers on Pd(001) surface: density functional theory study

In this article we present a report on the total energy calculations for the series of 3d transition metals as monolayers on Pd(001) surface using the density functional theory simulation. Analysis of total energy and magnetic moment shows that the first four atoms, i.e., Sc, Ti, V and Cr, favor p(1×1) ferro-magnetic configuration. Manganese prefers c(2×2) anti-ferromagnetic configuration on this surface. For the next three 3d transition metals, iron, cobalt and nickel, both p(1×1) (ferro-magnetic) and c(2×2) (antiferro-magnetic) configurations exist with a little difference in total energy. Copper and zinc monolayers do not show any magnetic ordering on the Pd(001) surface. Magnetic moment of vanadium in p(1×1) configuration is 2.41μ_Ｂ per atom, which is in contrast to the previously reported 0.51μ_Ｂ using full-potential linearized augmented-plane-wave method. For the rest 3d atoms, the present results are very close to the available research results both quantitatively and qualitatively.