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Materials Research Society, Materials Research Society Symposium Proceedings, (986), 2006

DOI: 10.1557/proc-986-0986-oo01-06

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Electronic structure theory of the ground state and photoemission spectra of non-magnetic δ-Pu, fcc-Am, and Pu-Am alloys

Journal article published in 2007 by Alexander Shick, Ladislav Havela ORCID, Jindrich Kolorenc, Vaclav Drchal
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

AbstractThe around-the-mean-field version of the LDA+U correlated band theory is applied to investigate the electronic and magnetic structure of δ-Pu, Am, their alloys and compounds. It gives correct non-magnetic ground state for Pu and Am, and provides a good agreement with experimental equilibrium volumes and bulk moduli. For Pu-Am alloys, despite a lattice expansion caused by the Am atoms, neither tendency to 5f localization nor formation of local