Non-Collinear Magnetic Moments of Five-Atom Transition-Metal Clusters
Non-Collinear Magnetic Moments of Five-Atom Transition-Metal Clusters
复制标题
五原子过渡金属团簇的非共线磁矩
DOI：
10.1143/jpsj.71.1529
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发表时间：
2002
影响因子：
1.7
通讯作者：
N. Fujima
中科院分区：
文献类型：
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作者：
N. Fujima
采用局域自旋密度泛函近似和离散变分方法计算了三角双锥团簇V5，Cr 5，Mn 5，Fe 5，Co 5和Ni 5的非共线磁矩.讨论了键长为晶体原子间距80%-100%的过渡金属团簇的磁性。平行磁矩出现的Ni，Co和Fe集群几乎所有的键长。在一定的键长范围内，Co和Fe团簇的磁矩也出现倾斜。非共线磁性排列出现的Mn和Cr团簇，这改变成反平行排列键长减小。对于V簇，仅显示反平行对齐。
Non-collinear magnetic moments are calculated for trigonal bipyramid clusters, V 5 , Cr 5 , Mn 5 , Fe 5 , Co 5 , and Ni 5 by a simple method employing the locality of the local spin-density functional approximation and the discrete variational scheme. We discuss the magnetic properties of the transition-metal clusters with the bond lengths of 80%–100% of the crystalline interatomic distance. Parallel magnetic moments appear for the Ni, Co, and Fe clusters with almost all the bond lengths. Tilting magnetic moments also appear for the Co and Fe clusters in a certain bond length. Non-collinear magnetic arrangements appear for the Mn and Cr clusters, which change to antiparallel arrangements with decreasing bond length. Only an antiparallel alignment appears for the V cluster.
非共线磁学的 Car-Parrinello 分子动力学方法
DOI：
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发表时间：
2007
期刊：
影响因子：
--
作者：
K. Hibino;Y. Yoshikawa;S. Murata;T. Saito;A. A. Zinchenko;K. Yoshikawa;T. Oda
通讯作者：
T. Oda