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AbstractAbstract
[en] The magnetic hyperfine constants of the V sub(K) center in CaF2, SrF2 and BaF2 have been calculated, assuming a phenomenological model, based on the F-2 'central molecule', to describe the wave function of the defect. The introduction of covalence with the ions neighboring the 'central molecule', has shown that this is a better description for the defect than a simple 'central molecule' model. It was also shown that the results for the hyperfine constants are strongly dependent on the relaxations of these neighboring ions, which have been determined by fitting the experimental data. The present results are compared with other previous calculations where similar and different methods have been used. A better description for the wave function of the defect is suggested. (author)
[pt]
Calculou-se neste trabalho as constantes magneticas hiperfinas do centro V sub(K) em CaF2, SrF2 e BaF2, utilizando um modelo fenomenologico baseado na 'molecula' central F-2 para a descricao eletronica do defeito. Algumas modificacoes sao introduzidas para melhorar a descricao do defeito indicando que o mesmo e eletronicamente mais extendido do que uma simples 'molecula' F-2. Mostrou-se que os valores calculados dos parametros hiperfinos dipolares sao muito sensiveis a variacoes das posicoes do ions vizinhos do defeito, e o ajuste aos valores experimentais forneceu uma indicacao das relaxacoes desses ions. Os resultados obtidos sao comparados com outros calculos ja realizados onde metodos similares e diferentes foram usados. Sugestoes sao apresentadas no sentido de tornar mais realista a descricao eletronica do centro V sub(K) nestes cristais. (autor)Original Title
Calculo das constantes hiperfinas do centro V sub(K) em CaF2, SrF2, e NaF2
Source
Mar 1975; 136 p; Tese (M.Sc.).
Record Type
Report
Literature Type
Thesis/Dissertation; Numerical Data
Report Number
Country of publication
BARIUM FLUORIDES, CALCIUM FLUORIDES, ELECTRON SPIN RESONANCE, ELECTRONIC STRUCTURE, ENDOR, GRAPHS, HYPERFINE STRUCTURE, ISOLATED VALUES, LATTICE PARAMETERS, L-S COUPLING, NUCLEAR MAGNETIC RESONANCE, NUMERICAL SOLUTION, SPIN, STRONTIUM FLUORIDES, SYMMETRY, TABLES, THEORETICAL DATA, V CENTERS, WAVE FUNCTIONS
ALKALINE EARTH METAL COMPOUNDS, ANGULAR MOMENTUM, BARIUM COMPOUNDS, CALCIUM COMPOUNDS, COLOR CENTERS, COUPLING, CRYSTAL DEFECTS, CRYSTAL STRUCTURE, DATA, DATA FORMS, FLUORIDES, FLUORINE COMPOUNDS, FUNCTIONS, HALIDES, HALOGEN COMPOUNDS, INFORMATION, INTERMEDIATE COUPLING, MAGNETIC RESONANCE, NUMERICAL DATA, PARTICLE PROPERTIES, POINT DEFECTS, RESONANCE, STRONTIUM COMPOUNDS, VACANCIES
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