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

Abstract

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. © 2003 MAIK "Nauka/Interperiodica".