Abstract
The electric field gradient can be obtained from self-consistent energy-band calculations by the linearized-augmented-plane-wave method provided that a general potential is used. This first-principles method, which does not rely on any Sternheimer antishielding factor, is tested for N and yields electric field gradients for Li(1), Li(2), and N in excellent agreement with NMR experiments. The electric field gradient is mainly determined by local distortions of the electronic charge density, especially in the case of the polarizable ion.
- Received 5 December 1984
DOI:https://doi.org/10.1103/PhysRevLett.54.1192
©1985 American Physical Society