Please use this identifier to cite or link to this item:
|Title:||Density Functional Theory of Crystal Field Quasiparticle Excitations and the ab initio Calculation of Spin Hamiltonian Parameters.|
|Authors:||ERIKSSON O.; WILLS J.m.; JOHANSSON B.|
|Citation:||Physical Review Letters vol. 79 no. 13 p. 2546-2549|
|Type:||Articles in periodicals and books|
|Abstract:||We show, by carefully examining the change of total energy in constrained variational calculations using the local spin density approximation, that crystal field excitations in normal rare earths are quasiparticles composed of a 4f excitation plus its associated cloud of shielding conduction electrons. total energy calculations, which properly exclude the self-interaction of the nonspherical part of the 4f densities, are then used to calculate crystal field energies and the corresponding spin Hamiltonian parameters of TmSb and PrSb, accurately from first principles.|
|JRC Institute:||Institute for Transuranium Elements|
Files in This Item:
There are no files associated with this item.
Items in repository are protected by copyright, with all rights reserved, unless otherwise indicated.