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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

Published online by Cambridge University Press:  26 February 2011

Alexander Shick
Affiliation:
shick@fzu.cz, Institute of Physics ASCR, Condensed Matter Theory, Na Slovance 2, Prague, 18221-CZ, Czech Republic, +420266052912
Ladislav Havela
Affiliation:
lhavela@seznam.cz, Charles Univiersity, Department of Condensed Matter Physics, Ke Karlovu 5, Prague, 12116-CZ, Czech Republic
Jindrich Kolorenc
Affiliation:
jkolore@ncsu.edu, North Carolina State University, Raleigh, NC, 27695, United States
Vaclav Drchal
Affiliation:
drchal@fzu.cz, Institute of Physics ASCR, Condensed Matter Theory, Na Slovance 2, Prague, 18221-CZ, Czech Republic
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Abstract

The 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

Type
Research Article
Copyright
Copyright © Materials Research Society 2007

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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
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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
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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
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