Publication at Faculty of Mathematics and Physics |
2010
Abstract
We study effects of electron correlations on the electronic structure and spectra of Pu, Am and their alloys. We make use of the LDA + Hubbard-I approximation being implemented in the full-potential LAPW basis and including self-consistency over the charge density.
We demonstrate that this approximation correctly captures trends observed in the experimental photoemission spectra of plutonium and its compounds: insensitivity of the f electron spectral features to alloying with another element and enhancement of f electron localization in thin films compared to the bulk material.