Calculation of the exchange integrals for Co1-xNix alloy by Korring-Kohn-Rostoker method

Abstract

In this work we investigate the cobalt-nickel alloy magnetic properties. Calculations of lattice constants for Co, Ni and Co1-xNix alloy with different concentrations were performed with the VASP framework. Calculations of the exchange integrals were carried out using the SPR-KKR package (spin-polarized relativistic Korring-Kohn-Rostoker method). For pure ferromagnets, the Co exchange interaction is ferromagnetic. For Ni, the exchange interaction of the nearest neighbors also is ferromagnetic, but the exchange interaction of the next nearest neighbors has a very weak antiferromagnetic character. In the Co1-xNix alloy, the exchange interaction of the nearest neighbors JNi–Co1 and JCo–Co1 increases with increasing nickel concentration. The next nearest neighbors exchange interaction at a concentration of Ni x ≥ 0.5 has an antiferromagnetic character.