氰基桥联双金属聚合物磁性研究  

Study on the Magnetism of Cyano-Bridged Bimetallic Compound

作　　者：黄海铭[1] 罗时军[1] 

机构地区：[1]湖北汽车工业学院理学部,湖北十堰442002

出　　处：《磁性材料及器件》2008年第6期28-32,共5页Journal of Magnetic Materials and Devices

摘　　要：采用基于密度泛函理论的全电势线性平面波方法研究了氰基桥联双金属聚合物Mn2(H2O)5Mo(CN)7·4H2O的电子结构和磁性。通过对自旋极化的总能量、态密度以及磁矩的计算,表明该聚合物具有稳定的铁磁基态,整个分子的磁矩主要来源于高自旋态的Mn2+和低自旋态的Mo3+,计算结果还表明聚合物是一种半金属铁磁体。The electronic structure and magnetic behavior of the cyano-bridged bimetallic compound Mn2（H2O）5Mo（CN）7·4H2O were studied using the full potential linearized augmented plane wave method,based on the density functional theory. The results of calculation revealed that the compound has a stable ferromagnetic ground state and the magnetic moments are mainly from low-spin Mo^2＋ and high-spin Mn^3＋ ions. It is also found that the compound is a half-metallic ferromagnet.

关 键 词：密度泛函理论 电子结构 半金属铁磁体 

分 类 号：O482.54[一般工业技术—材料科学与工程]