【摘要】 非晶态合金研究中有关能带是否刚性及电荷转移方向问题存在争议.“刚性能带电荷转移”模型认为非晶态合金的能带结构不随类金属原子浓度而变,电荷直接由类金属原子向过渡金属原子转移。有文献对此提异议,但未能就磁性下降与电荷转移的关系作出自洽的解释。本文用自旋极化的离散变分X_a方法对Fe-B非晶合金的结构模型作了原子簇计算,研究了Fe-B的电子结构.结果表明:Fe4s、3d与B2p发生杂化键合,Fe的4s电子既向B原子转移又向自身3d转移,使Fe原子磁性下降.从而消除了上述争议。更多还原

【Abstract】 In the research on amorphous alloy, there are arguments against the "rigid band charge transfer" model assuming charge transfer from the metalloid atoms to the transition metal atoms, but they can not explain the experimental evidence of the reduction of magnetic moment of the transition metal atoms. In the present work, spin-polarized SCC-DV-X_α calculations for atom clusters of amorphous Fe-B alloy have been employed to investigate the electronic structure of the amorphous alloy. It is found that there is Fe 3d, 4s-B 2p hyb(?)rd bonding in Fe-B. As opposed to the "rigid band charge transfer" model, calculations in the present work indicate that charges transfer from Fe 4s to B and Fe 3d, which leads to the reduction of magnetic moment of atom Fe. Thus, the explanation eliminates the above controversy caused by the "rigid band charge transfer" model.更多还原