Crystal-field levels and magnetic susceptibility in PuO(2)
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.
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
Original language: en
Available languages: en