Atomic and magnetic configurational energetics by the generalized perturbation method

Ruban, Andrei V. (author): KTH,Materialvetenskap,Applied Material Physics, Dept. of Mat. Sci. and Engineering, Royal Institute of Technology, SE-100 44 Stockholm, Sweden

Shallcross, Sam (author): Linköpings universitet,Tekniska högskolan,Institutionen för fysik, kemi och biologi,Condensed Matter Theory Group, Physics Department, Uppsala University, S-75121 Uppsala, Sweden

Simak, S. I. (author)

Skriver, H. L. (author): Ctr. for Atomic-scale Mat. Physics, Physics Department, Technical University of Denmark, DK-2800 Lyngby, Denmark

(creator_code:org_t)

2004
2004
English.
In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 70:12

Related links:: https://urn.kb.se/re...; show more...; https://doi.org/10.1...; https://urn.kb.se/re...; show less...

Abstract Subject headings

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.

By the author/editor: Ruban, Andrei V.; Shallcross, Sam; Simak, S. I.; Skriver, H. L.

About the subject

Kungliga biblioteket hanterar dina personuppgifter i enlighet med EU:s dataskyddsförordning (2018), GDPR. Läs mer om hur det funkar här.
Så här hanterar KB dina uppgifter vid användning av denna tjänst.