Sökning: onr:"swepub:oai:DiVA.org:kth-21798" >
Screened Coulomb in...
Screened Coulomb interactions in metallic alloys. II. Screening beyond the single-site and atomic-sphere approximations
-
Ruban, Andrei V. (författare)
-
Simak, S. I. (författare)
-
- Korzhavyi, Pavel A., 1966- (författare)
- KTH,Materialvetenskap
-
visa fler...
-
Skriver, H. L. (författare)
-
visa färre...
-
(creator_code:org_t)
- 2002
- 2002
- Engelska.
-
Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 66:2
- Relaterad länk:
-
https://urn.kb.se/re...
-
visa fler...
-
https://doi.org/10.1...
-
visa färre...
Abstract
Ämnesord
Stäng
- A quantitative description of the configurational part of the total energy of metallic alloys with substantial atomic size difference cannot be achieved in the atomic-sphere approximation: It needs to be corrected at least for the multipole-moment interactions in the Madelung part of the one-electron potential and energy. In the case of a random alloy such interactions can be accounted for only by lifting the atomic-sphere and single-site approximations, in order to include the polarization due to local environment effects. Nevertheless, a simple parametrization of the screened Coulomb interactions for the ordinary single-site methods, including the generalized perturbation method, is still possible. We obtained such a parametrization for bulk and surface NiPt alloys, which allows one to obtain quantitatively accurate effective interactions in this system.
Ämnesord
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Nyckelord
- generalized-perturbation method
- 1st-principles statistical-mechanics
- coherent-potential approximation
- effective cluster interactions
- total-energy calculations
- vacancy-formation energy
- short-range-order
- wave basis-set
- electronic-structure
- first-principles
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
Hitta via bibliotek
Till lärosätets databas