CoH_x的电子结构和磁性

MAGNETIC AND ELECTRONIC STRUCTURE OF CoH x

采用原子团模型和离散变分（ＤＶ－Ｘα）方法，计算了ＣｏＨｘ（０≤ｘ≤１）的电子结构和自旋磁矩，确定了钴原子和氢原子之间的电荷转移以及局域磁矩．结果表明掺氢的钴合金中钴原子有部分电荷转移到氢原子上。

Using the cluster model and SCC DVX α method, the electronic structures and spin moments of CoH x(0≤x ≤1) are calculated. The result shows that there is charge tranfer from Co to H atom in CoH x , and the magnetic moment of Co atom decreases monotoically with rising concentration of H atoms.