%0 Journal Article
%T Ab initio Studies on Magnetism of 3d Transition Metal Dimers<br>Ab initio STUDIES ON MAGNETISM OF 3d TRANSITION METAL DIMERS
%A JH Gu
%A ZL Zhu
%A <br>J.H.
%A Gu
%A Z.L.
%A Zhu
%J 金属学报(英文版)
%D 2007
%I 
%X 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.
%K magnetism
%K 3d transition metal dimer
%K ab initio calculation
%K TRANSITION METAL
%K MAGNETISM
%K STUDIES
%K ferromagnetic coupling
%K moments
%K hand
%K value
%K free
%K atom
%K state
%K dimer
%K local
%K magnetic moment
%K species
%K electronic
%K magnetic properties
%K transition metal
%K generalized gradient
%K approximation
%K FLAPW<br>磁力
%K 3d过度金属元素二聚物
%K 反铁磁性
%K 铁磁性
%K 磁矩
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=5B3AB970F71A803DEACDC0559115BFCF0A068CD97DD29835&cid=AB188D3B70B071C57EB64E395D864ECE&jid=C19B08D052F5FD8445F4BB80A1A5D7BF&aid=A1CF72C9E4626BE2D7A9857A999F0AEF&yid=A732AF04DDA03BB3&vid=A04140E723CB732E&iid=94C357A881DFC066&sid=4B168891B5E5FB30&eid=C7DDDE86E6286CD9&journal_id=1006-7191&journal_name=金属学报(英文版)&referenced_num=0&reference_num=28