摘要
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2.41μB,大于用全电子方法得到的0.51μB.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.
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., So, Ti, V and Cr, favor p （1 × 1 ） ferro-magnetie 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-magnetie） and c（2 × 2） （antiferro-magnetie） 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 2.41 μB per atom, which is in contrast to the previously reported 0.51μB 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.
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
2005年第12期5849-5854,共6页
Acta Physica Sinica
基金
国家自然科学基金(批准号:10204018)资助的课题.~~
