摘要
应用密度泛函全势线性缀加平面波(FLAPW)方法研究了Fem/Crn(m=3,4;n=1,3,4)超晶格的电子结构和磁性质.结果表明,Fe3/Cr1和Fe3/Cr3体系的基态中,Fe层间存在铁磁耦合;而Fe4/Cr4体系基态中,存在反铁磁耦合;Cr层的磁矩方向交替变化,交界面上的Fe和Cr间存在反铁磁耦合.
The electronic structure and magnetic properties of Fem/Crn（m=3, 4; n=1, 3, 4） superlattice were studied using the density functional full-potential linearized augmented plane-wave （FLAPW） method. The results showed that the ferromagnetic coupling existed for the adjacent Fe layers in the Fe3/Cr1 and Fe3/Cr3 superlattices and the antiferromagnetic coupling existed for Fe4/Cr4 superlattice in the ground state. The magnetic moments of Cr atoms changed direction from layer to layer, and an antiferromagnetic coupling between Fe and Cr at the interfacial layer could be observed.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
2007年第6期846-850,共5页
Acta Physico-Chimica Sinica
基金
国家高技术研究发展计划(863计划)(2004AA32G090)
山东省自然科学基金(Y2006A02)资助
关键词
电子结构
磁性质
密度泛函理论
Electronic structure
Magnetic properties
Density functional theory
