TY - JOUR

T1 - Atomic and magnetic configurational energetics by the generalized perturbation method

A1 - Ruban,Andrei V.

A1 - Shallcross,Sam

A1 - Simak,S.I.

A1 - Skriver,Hans Lomholt

AU - Ruban,Andrei V.

AU - Shallcross,Sam

AU - Simak,S.I.

AU - Skriver,Hans Lomholt

PB - American Physical Society

PY - 2004

Y1 - 2004

N2 - 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.

AB - 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.

KW - ELECTRONIC-STRUCTURE

KW - ANOMALOUS TEMPERATURE-DEPENDENCE

KW - DENSITY-FUNCTIONAL THEORY

KW - AUGMENTED-WAVE METHOD

KW - TRANSITION-METAL ALLOYS

KW - COHERENT-POTENTIAL-APPROXIMATION

KW - RANDOM SUBSTITUTIONAL ALLOYS

KW - DIFFUSE-SCATTERING INTENSITY

KW - EFFECTIVE CLUSTER INTERACTIONS

KW - SHORT-RANGE ORDER

UR - http://link.aps.org/doi/10.1103/PhysRevB.70.125115

U2 - 10.1103/PhysRevB.70.125115

DO - 10.1103/PhysRevB.70.125115

JO - Physical Review B (Condensed Matter and Materials Physics)

JF - Physical Review B (Condensed Matter and Materials Physics)

SN - 1098-0121

IS - 12

VL - 70

SP - 125115

ER -