Calculation of Coulomb interaction strengths for 3d transition metals and actinides


Autoria(s): Bandyopadhyay, T; Sarma, DD
Data(s)

1989

Resumo

Coulomb interaction strengths (Udd and Uff) have been calculated from Hartree-Fock-Slater atomic calculations for 3d transition and 5f actinide elements, respectively. By decomposing the different contributions to the response (screening) to the 3d charge fluctuation, we show that a substantial reduction in Udd arises due to the relaxation of the 3d charge distribution itself. This, combined with the screening due to the response of the 4s charge density, is shown to provide a very compact screening charge comparable to the metallic case, explaining the success of the atomic calculations for estimating U even in the metals. A pronounced dependence of Udd (or Uff) on the number of electrons nd (nf) or the electronic configuration is also shown here.

Formato

application/pdf

Identificador

http://eprints.iisc.ernet.in/31523/1/cal.pdf

Bandyopadhyay, T and Sarma, DD (1989) Calculation of Coulomb interaction strengths for 3d transition metals and actinides. In: Phys. Rev. B, 39 (6). pp. 3517-3521.

Publicador

The American Physical Society

Relação

http://prb.aps.org/abstract/PRB/v39/i6/p3517_1

http://eprints.iisc.ernet.in/31523/

Palavras-Chave #Solid State & Structural Chemistry Unit
Tipo

Journal Article

PeerReviewed