Atomic and magnetic configurational energetics by the generalized perturbation method

A. V. Ruban, S. Shallcross, S. I. Simak, and H. L. Skriver
Phys. Rev. B 70, 125115 – Published 29 September 2004

Abstract

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.

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  • Received 3 May 2004

DOI:https://doi.org/10.1103/PhysRevB.70.125115

©2004 American Physical Society

Authors & Affiliations

A. V. Ruban

  • Applied Material Physics, Department of Materials Science and Engineering, Royal Institute of Technology, SE-100 44 Stockholm, Sweden

S. Shallcross

  • Department of Physics and Measurement Technology, University of Linköping, SE-581 83 Linköping, Sweden

S. I. Simak

  • Condensed Matter Theory Group, Physics Department, Uppsala University, Box-530, S-75121 Uppsala, Sweden

H. L. Skriver

  • Center for Atomic-scale Materials Physics and Physics Department, Technical University of Denmark, DK-2800 Lyngby, Denmark

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Issue

Vol. 70, Iss. 12 — 15 September 2004

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