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Two Types of F Centres in Alkaline Earth Fluoro‐Halides. I. Superhyperfine Interactions and Electronic Structure
Author(s) -
Bauer R. U.,
Niklas J. R.,
Spaeth J.M.
Publication year - 1983
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221180212
Subject(s) - quadrupole , chemistry , halide , vacancy defect , alkaline earth metal , ion , electron paramagnetic resonance , anisotropy , crystallography , electron , electronic structure , nuclear quadrupole resonance , atomic physics , nuclear magnetic resonance , physics , alkali metal , inorganic chemistry , computational chemistry , organic chemistry , quantum mechanics
Abstract In the alkaline earth fluoro‐halides BaFCl, SrFCl, and SrFBr two types of F centres with different symmetry are produced, where the electron occupies either an F − vacancy (F(F − ) centres) or a Cl − or Br − vacancy (F(Cl − , Br − ) centres), respectively. With electron nuclear double resonance the superhyperfine and quadrupole interactions with up to nine shells of neighbour nuclei are determined. The spin density distribution is rather anisotropic. For F(Cl − ) centres it can be explained with an 1s‐type centre wave function if the mutual overlap of the lattice ions is taken into account. For the F(F − ) centres a small admixture of a 2p‐ or a 3d‐type orbital to the 1s function is required.