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.
Bibliographical noteCopyright (2004) American Physical Society.
- ANOMALOUS TEMPERATURE-DEPENDENCE
- DENSITY-FUNCTIONAL THEORY
- AUGMENTED-WAVE METHOD
- TRANSITION-METAL ALLOYS
- RANDOM SUBSTITUTIONAL ALLOYS
- DIFFUSE-SCATTERING INTENSITY
- EFFECTIVE CLUSTER INTERACTIONS
- SHORT-RANGE ORDER
Ruban, A. V., Shallcross, S., Simak, S. I., & Skriver, H. L. (2004). Atomic and magnetic configurational energetics by the generalized perturbation method. Physical Review B Condensed Matter, 70(12), 125115. https://doi.org/10.1103/PhysRevB.70.125115