Abstract
periodic program, the Hartree-Fock Hamiltonian, the supercellscheme, and a localized basis set. The defects, formally obtained by substituting a hydrogen atom for a cation,exhibit a large relaxation of H from the perfect lattice position towards one of the oxygens, and the formationof a strong O-H covalent bond, as documented by the calculated bond populations and O-H vibrationalfrequencies, which are in good agreement with infrared frequencies. The unpaired electron is fully localized onthe oxygen opposite to H with respect to the M (M5Mg, Ca, Sr! vacancy. The first evaluations of the Fermicontact, the anisotropic component of the hyperfine coupling tensor, and the electric-field gradient at the Hatom are reported and compared successfully with electron paramagnetic resonance and electron-nucleardouble resonance experimental data. The defect is also characterized in terms of charge- and spin-densitymaps, band structures, defect formation, and relaxation energies. The stability of the results as a function of thesupercell size is documented.I. INTRODUCTION
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