A Calculation of the Electronic Structure of an Impurity Atom of Non-Transition Element in Nickel

Kiyoyuki Terakura, Junjiro Kanamori
1971 Progress of theoretical physics  
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 below the Fermi level does not change very
more » ... uch 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.
doi:10.1143/ptp.46.1007 fatcat:hz6ek5yvjvhu5o3kppw2mvput4