Abstract
Ground-state electronic structure and crystal-field levels of have been calculated by means of a symmetry constrained local density approximation to density-functional theory in terms of total energy differences. The calculated (ground state) to (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.
- Received 18 July 2001
DOI:https://doi.org/10.1103/PhysRevB.65.195102
©2002 American Physical Society