Abstract
The first application of the projector augmented wave method to calculate electric-field gradients is presented. The projector augmented wave method is an all-electron electronic structure method that provides an accurate description of the wave function near the nucleus, and thus is well suited to the prediction of hyperfine parameters. Electric-field gradients have been evaluated for a variety of molecules and crystals containing main-group and transition-metal elements. Our results compare well with experiment and previous calculations based on the linear augmented plane-wave method.
- Received 21 January 1998
DOI:https://doi.org/10.1103/PhysRevB.57.14690
©1998 American Physical Society