Ab initio STUDIES ON MAGNETISM OF 3d TRANSITION METAL DIMERS

作     者：J.H. Gu Z.L. Zhu 

作者机构：School of Physical Engineering and Material Physics Laboratory Zhengzhou University Zhengzhou 450052 China 

出 版 物：《Acta Metallurgica Sinica(English Letters)》 (金属学报（英文版）)

年 卷 期：2007年第20卷第5期

页      面：341-346页

核心收录：

学科分类：0817[工学-化学工程与技术] 0806[工学-冶金工程] 08[工学] 0807[工学-动力工程及工程热物理] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 0802[工学-机械工程] 0703[理学-化学] 0811[工学-控制科学与工程] 

基　　金：Acknowledgements-This work was supported by the Zhengzhou Universin  Research Foundation (No. gi20050915) 

主　　题：magnetism 3d transition metal dimer ab initio calculation 

摘      要：Ab initio calculations with the self-consistent full-potential linearized augmented-plane-wave method （FLAPW）, under generalized gradient approximation, have been carried out to describe the electronic and magnetic properties of 3d transition metal dimers. It predicted the antiferromagneticity of Cr2 and ferromagneticity of other species. The Mn2 dimer was shown to be ferromagnetic coupling with a local magnetic moment of 5μB. retaining the value of its free atom state. The V2 and Ni2 exhibited low spin-polarization with local magnetic moment of only 1μB per atom. On the other hand, Fe2 and Co2 were highly spin-polarized with local magnetic moments of 3 and 2μB.