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中国物理学会期刊

3d系列 (TM)4 团簇的结构和磁性

CSTR: 32037.14.aps.53.1050

Structure and magnetism of 3d series (TM)4 clusters

CSTR: 32037.14.aps.53.1050
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  • 基于第一性原理,在密度泛函理论下,用局域自旋密度近似(LSDA)和广义梯度近似(GGA)对(TM)4团簇的所有几何构型进行优化、能量、频率和磁性计算.确定出3d系列(TM)4团簇的基态构型,对其磁性、结合能和平均原子间距作了系统的研究,得出在3d系列(TM)4团簇中,Mn4的局域磁矩最大,V4的局域磁矩最小,并且除Cr4在LSDA和GGA均为反铁磁性耦合及GGA下的V 

    Based on the first-principle, we optimize all geometric structures of (TM)4 clusters, calculate the energy, frequency and magnetism of (TM)4 clusters by using the local spin density approximation(LSDA) and generalized gradient approximation(GGA) density functional theory. We confirm the ground-state structures of (TM)4 clusters, study their magnetism, binding energy and average interatomic distance systematically, and find that in the 3d series (TM)4 clusters, the local magnetic moment of Mn4 cluster is the largest, that of the V4 cluster is the weakest. Except that the Cr4 cluster in LSDA and GGA shows anti-ferromagnetic coupling,and the V4 cluster in GGA shows also anti-ferromagnetic coupling, other clusters all show ferromagnetic coupling.

     

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