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Lattice relaxation and electric-field-gradient calculations in impurity-doped single ionic crystals (1980)

Satoh, Mitsuo ; Taki, Toshihiko

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 18 (1980), S. 633-640

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: 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.

Additional Material: 2 Tab.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560180238

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