Abstract
| Original language | English |
|---|---|
| Journal | Physical Review B Condensed Matter |
| Volume | 70 |
| Issue number | 12 |
| Pages (from-to) | 125115 |
| ISSN | 0163-1829 |
| DOIs | |
| Publication status | Published - 2004 |
Bibliographical note
Copyright (2004) American Physical Society.Keywords
- ELECTRONIC-STRUCTURE
- ANOMALOUS TEMPERATURE-DEPENDENCE
- DENSITY-FUNCTIONAL THEORY
- AUGMENTED-WAVE METHOD
- TRANSITION-METAL ALLOYS
- COHERENT-POTENTIAL-APPROXIMATION
- RANDOM SUBSTITUTIONAL ALLOYS
- DIFFUSE-SCATTERING INTENSITY
- EFFECTIVE CLUSTER INTERACTIONS
- SHORT-RANGE ORDER
Cite this
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Atomic and magnetic configurational energetics by the generalized perturbation method. / Ruban, Andrei V.; Shallcross, Sam; Simak, S.I.; Skriver, Hans Lomholt.
In: Physical Review B Condensed Matter, Vol. 70, No. 12, 2004, p. 125115.Research output: Contribution to journal › Journal article › Research › peer-review
TY - JOUR
T1 - Atomic and magnetic configurational energetics by the generalized perturbation method
AU - Ruban, Andrei V.
AU - Shallcross, Sam
AU - Simak, S.I.
AU - Skriver, Hans Lomholt
N1 - Copyright (2004) 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
U2 - 10.1103/PhysRevB.70.125115
DO - 10.1103/PhysRevB.70.125115
M3 - Journal article
VL - 70
SP - 125115
JO - Physical Review B (Condensed Matter and Materials Physics)
JF - Physical Review B (Condensed Matter and Materials Physics)
SN - 1098-0121
IS - 12
ER -