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Abstract

Ground-state electronic structure and crystal-field levels of PuO2 have been calculated by means of a symmetry constrained local density approximation to density-functional theory in terms of total energy differences. The calculated Gamma(1) (ground state) to Gamma(4) (first excited state) excitation energy of 99 meV is in reasonable agreement with the measured value 123 meV from inelastic-neutron-scattering experiments. The measured magnetic susceptibility has been analyzed and its discrepancy with neutron-scattering results is partially removed by the introduction of antiferromagnetic exchange enhancement.

Additional information

Authors: NORDSTROM L, Condensed Matter Theory Group, Uppsala University (SE);COLARIETI-TOSTI M, European Commission, Joint Research Centre, Institute for Transuranium Emements, Karlsruhe (DE);BROOKS M S S, European Commission, Joint Research Centre, Institute for Transuranium Emements, Karlsruhe (DE);ERIKSSON O, Condensed Matter Theory Group, Uppsala University (SE);NORDSTRÔM L, Condensed Matter Theory Group, Uppsala University (SE);WILLS J, Center for Materials Science and Theoretical Division, Los Alamos National Laboratory, New Mexico (US)
Bibliographic Reference: An article published in: Physical Review B, 65, 195102 (2002)
Availability: This article can be accessed online by subscribers, and can be ordered online by non-subscribers, at: http://link.aps.org/abstract/PRB/v65/e195102
Record Number: 200215690 / Last updated on: 2002-12-23
Category: PUBLICATION
Original language: en
Available languages: en