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Cálculo de Funciones de Onda LCAO para el Estado Fundamental de Sólidos. Determinación de la Estructura de Banda de los Cristales de Lito y de Nitruro de Boro. II.
Keywords:
Onda LCAO, Sólidos, Cristales de Lito, Nitruro de Boro (es)Downloads
Esta segunda publicación constituye la continuación del estudio teórico de los Cristales de Litio y Nitruro de Boro, utilizando una base de funciones Gausianas dentro del método LCAO - SCF - CO (Linear Combination of Atomic Orbitals – Self Consistent Fields - Crystalline Orbitals) (1), Se calcula la estructura de banda en los puntos de alta simetría de la primera zona de Brillouin, las energías de Coulomb, cinética, potencial, de cambio, de Fermí y total, asi como también, los coeficientes de Fourier del potencial cristalino. Finalmente, se analiza la variación del parámetro a (alfa) de cambio, en el potencial de Slater - Hartree Fock.
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