关联效应对CaCuO_2的电荷与自旋密度分布的影响  

Effects of Correlation on the Charge and Spin Density of CaCuO_2

作　　者：冯小兵[1] 

机构地区：[1]大连铁道学院文理分院,辽宁大连116028

出　　处：《大连铁道学院学报》2004年第1期4-6,共3页Journal of Dalian Railway Institute

摘　　要：采用杂化密度泛函方法和哈垂-福克方法对CaCuO2的电荷与自旋密度的分布进行了研究.CuO2层的电子结构具有明显的二维特征.电子间的关联效应使Cu离子的自旋极化被削弱的同时,增强了O离子的自旋极化效应.The Hartree Fock method and the hybrid density functional method were used to study the charge and spin density of CaCuO_2. The significant two dimensional character of the electronic structure of the CuO_2 plane was observed. The correlations causes the spin polarization weaker at the Cu site, while the spin polarization at O site is increased.

关 键 词：关联效应 电荷密度 自旋密度 密度泛函 自旋极化效应 

分 类 号：O481.1[理学—固体物理] O481.3[理学—物理]