Atomic and magnetic configurational energetics by the generalized perturbation method

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

Ämnesord

TEKNIK OCH TEKNOLOGIER  -- Materialteknik (hsv//swe)

ENGINEERING AND TECHNOLOGY  -- Materials Engineering (hsv//eng)

Nyckelord

short-range order

effective cluster interactions

density-functional theory

transition-metal alloys

anomalous temperature-dependence

coherent-potential-approximation

diffuse-scattering intensity

random substitutional alloys

augmented-wave method

electronic-structure

TECHNOLOGY

Publikations- och innehållstyp

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