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Lattice relaxation and electric‐field‐gradient calculations in impurity‐doped single ionic crystals
Author(s) -
Satoh Mitsuo,
Taki Toshihiko
Publication year - 1980
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560180238
Subject(s) - impurity , ion , ionic bonding , electric field , lattice (music) , lattice energy , coulomb , relaxation (psychology) , doping , condensed matter physics , electric field gradient , chemistry , materials science , atomic physics , physics , crystal structure , crystallography , electron , social psychology , psychology , organic chemistry , quantum mechanics , acoustics
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.