Bcc类钒铑混合原子团簇的电子和磁学特性

Electronic and Magnetic Properties of Bcc-like Clusters Mixed with Vanadium and Rhodium

通过求解非约束的Hartree -Fock近似下的真实spd带模型哈密顿 ,研究钒铑混合的Bcc类 9—原子、1 5—原子、2 7—原子团簇的电子和磁学特性 ,计算自旋极化的局域s、p、d轨道电荷分布 ,局域s、p、d轨道磁矩 ,每个原子的平均磁矩 μ。从计算的结果和电子态密度 (DOS) ,分析嵌埋在不同环境中的Rh9(V9)磁性行为 ,从而研究原子环境、电子和磁学特性之间的关系。

We present a study of the magnetic and electronic properties of 9 atom, 15 atom, and 27 atom bcc like clusters mixed with Rh and V . The spin polarized local s, p, d orbital charge distribution, local s, p, d orbital magnetic moment, and average magnetic moment per atom are determined self consistently by solving a realistic spd band model Hamiltonian in the unrestricted Hartree Fock approximation. From the calculated results and the density of electronic states (DOS), we analyze the relationship between the components, electronic, and magnetic properties of clusters by studying the magnetic behavior of Rh9 (V9) embedded in different environments