First-principles calculations of the hyperfine fields on ligands in fluorides

In solid-state physics, a crystal lattice is frequently approximated by an array of interacting ions. In this case, the wave functions of individual ions are assumed to be a fairly good zeroth approximation in calculating the matrix elements of the interaction Hamiltonian of electrons and nuclei of...

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Bibliographic Details
Published in:Physics of the solid state 2003-05, Vol.45 (5), p.854-858
Main Author: Anikeenok, O. A.
Format: Article
Language:English
Subjects:
Approximation
Crystal lattices
Electron transitions
First principles
Fluorides
Hyperfine structure
Ligands
Mathematical analysis
Solid state physics
Wave functions
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Summary:In solid-state physics, a crystal lattice is frequently approximated by an array of interacting ions. In this case, the wave functions of individual ions are assumed to be a fairly good zeroth approximation in calculating the matrix elements of the interaction Hamiltonian of electrons and nuclei of the lattice from first principles. Use of the second-quantization method is proposed for such calculations in the basis of these functions. As an example, the electron transition amplitude from a ligand to the central ion is estimated. The results agree well with the experimental data.
ISSN:1063-7834
1090-6460
DOI:10.1134/1.1575322