A Calculation of the Electronic Structure of an Impurity Atom of Non-Transition Element in Nickel
A Calculation of the Electronic Structure of an Impurity Atom of Non-Transition Element in Nickel
复制标题
镍中非过渡元素杂质原子电子结构的计算
DOI：
10.1143/ptp.46.1007
复制
发表时间：
1971
影响因子：
--
通讯作者：
J. Kanamori
中科院分区：
文献类型：
--
作者：
K. Terakura;J. Kanamori
（收于1971年4月6日）利用伪格林方法进行从头计算，阐明了ni基稀合金的饱和磁化随非过渡元素浓度的增加而迅速降低的基本机理。伪格林方法是以前为计算金属和合金的电子结构而发展起来的。这一机制的要点是，即使在存在深杂质势的情况下，由于d带与基体Ni的OPW态之间的干扰，在费米能级以下的s和p对称态的数目也不会发生太大的变化。本文还利用拟格林年法导出了计算中需要的纯镍格林年的有用表达式。
(Received April 6, 1971) The basic mechanism in the rapid decrease of the saturation magnetization of Ni-base dilute alloys with increasing concentration of non-transition elements is elucidated by carrying out an ab initio calculation with the use of the pseudo-Greenian method which was developed previously for the general use in the calculation of electronic structure of metals and alloys. It is the essential point of the mechanism that the number of s and p symmetry states be low the Fermi level does not change very much even in the presence of a deep impurity potential because of the interference between the d band and the OPW state of host Ni. A useful expression of the Greenian of pure Ni which is needed in the calculation is derived also by use of the pseudo-Greenian method.