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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。
Amorphous alloy research on whether the band stiffness and charge transfer direction is controversial. “Rigid band charge transfer” model that the amorphous alloy band structure does not vary with the concentration of metal-like atoms, the charge directly from the metalloid atoms Transfer to the transition metal atom. Some have argued this, but failed to give a consistent explanation of the relationship between magnetic decay and charge transfer. The spin-polarized discrete variational X_a method was used to calculate the atomic cluster of Fe-B amorphous alloy, and the electronic structure of Fe-B was studied. The results show that the hybrid structure of Fe4s, 3d and B2p , 4s electron of Fe not only transfers to B atom but also to itself 3d, so that the magnetic atom of Fe atom is reduced, thus eliminating the above controversies.