Lattice relaxation and electric-field-gradient calculations in impurity-doped single ionic crystals

✍ Scribed by Mitsuo Satoh; Toshihiko Taki

• Publisher: John Wiley and Sons
• Year: 1980
• Tongue: English
• Weight: 383 KB
• Volume: 18
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560180238

✦ Synopsis

Abstract

The lattice‐relaxation parameters in several ionic crystals doped with monovalent impurity ions are calculated by energy minimization, taking into account the Coulomb, overlap‐repulsive, and three‐body potential energies. The displaced 256 ions around one substitutional impurity ion are taken into consideration and the results are utilized to calculate the electric‐field gradients at sites similar to the (1,0,0), (1,1,0), and (1,1,1) sites relative to the impurity at (0,0,0), by using two different models for three‐body potentials.