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Atomic and magnetic configurational energetics by the generalized perturbation method
Applied Material Physics, Dept. of Mat. Sci. and Engineering, Royal Institute of Technology, SE-100 44 Stockholm, Sweden.
Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology.
Condensed Matter Theory Group, Physics Department, Uppsala University, S-75121 Uppsala, Sweden.
Ctr. for Atomic-scale Mat. Physics, Physics Department, Technical University of Denmark, DK-2800 Lyngby, Denmark.
2004 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 70, no 12Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2004. Vol. 70, no 12
National Category
Engineering and Technology
URN: urn:nbn:se:liu:diva-45642DOI: 10.1103/PhysRevB.70.125115OAI: diva2:266538
Available from: 2009-10-11 Created: 2009-10-11 Last updated: 2012-08-13

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Shallcross, Sam
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The Institute of TechnologyDepartment of Physics, Chemistry and Biology
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