Abstract
A hybrid theory which combines the full nonlocal “exact” exchange interaction with the local spin-density approximation of density-functional theory is shown to lead to marked improvement in the description of antiferromagnetically coupled systems. Semiquantitative agreement with experiment is found for the magnitude of the coupling constant in , , and . The magnitude of the unpaired spin population on the metal site is in excellent agreement with experiment for .
- Received 27 March 1997
DOI:https://doi.org/10.1103/PhysRevLett.79.1539
©1997 American Physical Society