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AbstractAbstract
[en] The electronic structure of the interstitial hydrogen atom in alkaline-earth fluorides has been studied using the self-consistent-field multiple-scattering Xα method. In the calculations a cluster constituted by the hydrogen atom and its first anion and cation neighbors has been used. The contact parameters with the proton and the fluorine nuclei have been evaluated. The agreement obtained with the experimental results is in general good and indicates that this method is also appropriate to study defects in ionic crystals. (author)
[pt]
A estrutura eletronica do centro U2 em cristais de fluoretos de alcalinos terrosos foi estudada utilizando-se o Metodo do Espalhamento Multiplo na aproximacao Xα. A estrutura do defeito foi aproximada por um complexo constituido pelo atomo de hidrogenio, pela primeira camada de anions e pela segunda camada, constituida de cations. Os parametros de contato com o proton e nucleos dos primeiros vizinhos de fluor foram calculados. A concordancia obtida com os resultados experimentais indica que este metodo de calculo e apropriado para o estudo de defeitos em cristais ionicos. (autor)Original Title
Calculo da estrutura eletronica e parametros hiperfinos de contato do hidrogenio intersticial em fluoretos de alcalinos terrosos
Source
Jan 1976; 93 p; Tese (M.Sc.).
Record Type
Report
Literature Type
Thesis/Dissertation; Numerical Data
Report Number
Country of publication
BARIUM FLUORIDES, CALCIUM FLUORIDES, CRYSTALS, ELECTRONIC STRUCTURE, GRAPHS, HARTREE-FOCK METHOD, HYDROGEN, HYPERFINE STRUCTURE, INTERSTITIALS, ISOLATED VALUES, LATTICE PARAMETERS, MANY-BODY PROBLEM, MUFFIN-TIN POTENTIAL, MULTIPLE COLLISION METHOD, SCATTERING, SELF-CONSISTENT FIELD, STRONTIUM FLUORIDES, THEORETICAL DATA, V CENTERS
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