Atomic and magnetic configurational energetics by the generalized perturbation method

摘要: It is shown that, using the generalized perturbation method (GPM) with screened Coulomb interactions that ensures its consistency force theorem, one able to obtain effective yield an accurate and physically transparent description of configurational energetics in framework Korringa-Kohn-Rostoker within atomic sphere coherent potential approximations. This demonstrated calculations ordering energies, short-range order parameters, transition temperatures CuZn, CuAu, CuPd, PtCo systems. Furthermore, we show GPM can be used Heisenberg exchange interaction which, for instance, capture very well magnetic energy bcc Fe.