Unrestricted hartree-fock cluster analysis of F and F A centres in some alkali halides |
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| Authors: | J M Vail A Y S Kung A B Kunz |
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| Institution: | 1. Department of Physics , University of Manitoba, Winnipeg , Manitoba , R3T2N2 , Canada;2. AECL Engineering Co. , 2000 Argentia Rd., Plaza 3, Mississauga , Ontario , L5N 1P7 , Canada;3. Department of Physics , University of Illinois , Urbana , Illinois , 61801 , U.S.A. |
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| Abstract: | The optical absorption energies and nearest-neighbour ground state hyperfine interaction constants are evaluated for F centres in lithium and potassium halides, and for FA(Li) centres in KC1 and KBr. For these defects, the electron-ion interaction includes self-consistent unrestricted Hartree-Fock treatment of nearest-neighbour ions, in terms of Gaussian-localized atomic orbital basis functions. The results, with the exception of FA-centre hyperfine constants, are qualitatively correct. |
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| Keywords: | Defects non-linear optical materials EPR |
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