From atom to monatomic wire：an ab initio study of magnetism in 3d transition metals

金属学报(英文版), 2010, (3): 191-196.

^1, , ^2, , ^3, , ^4,

1.School of Physical Engineering and Material Physics Laboratory, Zheng Zhou University, Zhengzhou 450052, China

2.School of Physical Engineering and Material Physics Laboratory, Zheng Zhou University, Zhengzhou 450052, China

3.School of Physical Engineering and Material Physics Laboratory, Zheng Zhou University, Zhengzhou 450052, China

4.School of Physical Engineering and Material Physics Laboratory, Zheng Zhou University, Zhengzhou 450052, China

关键词：过渡金属原子 , 单原子 , 3d , 密度泛函理论 , 广义梯度近似 , 密度范围 , 自旋耦合 , 线性结构

From atom to monatomic wire：an ab initio study of magnetism in 3d transition metals

Zhili ZHU ^1, , Jinhua GU ^2, , Yu JIA ^3, , Xing HU ^4,

1.School of Physical Engineering and Material Physics Laboratory, Zheng Zhou University, Zhengzhou 450052, China

2.School of Physical Engineering and Material Physics Laboratory, Zheng Zhou University, Zhengzhou 450052, China

3.School of Physical Engineering and Material Physics Laboratory, Zheng Zhou University, Zhengzhou 450052, China

4.School of Physical Engineering and Material Physics Laboratory, Zheng Zhou University, Zhengzhou 450052, China

Keywords： Ab initio study , Magnetism , Transition metals ,

A systematic ab initio study on magnetism of the 3d transition metals（TM） from atom to monoatomic wire within density functional theory with generalized gradient approximation（GGA） was performed.The results show that the spin coupling has strong intraatomic exchange strengths about 1 eV for isolated 3d TM atoms.The magnetic moments are distinctly lower than those of free atoms for all dimers except Mn 2 .All the 3d TM elements exhibit magnetic ground states in the linear wire structure.

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From atom to monatomic wire：an ab initio study of magnetism in 3d transition metals

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