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Master's Dissertation
DOI
10.11606/D.43.1984.tde-13042004-111745
Document
Author
Full name
Maria Isabel Teixeira das Chagas
Institute/School/College
Knowledge Area
Date of Defense
Published
São Paulo, 1984
Supervisor
Committee
Ferraz, Armando Corbani (President)
Leite, Jose Roberto
Pimentel, Cecilia de Alvarenga Freire
Title in Portuguese
"Estrutura Eletrônica do Silício Pelo Método Celular Variacional"
Keywords in Portuguese
Estrutura eletrônica
Método Celular Variacional
Silício
Abstract in Portuguese
Neste trabalho desenvolvemos o formalismo do Método Celular Variacional para ser aplicado à estruturas cristalinas com vários átomos por célula unitária. O método foi usado para determinar a estrutura elementar do silício, com a célula unitária dividida em quatro poliedros, sendo dois átomos e dois intersticiais. As células intersticiais foram incluídas com o fim de melhorar a média esférica do potencial cristalino. Os resultados obtidos concordam muito bem com os experimentais, mostrando que, mesmo para estruturas periódicas mais complexas, o método exige apenas um pequeno número de funções de base para a expansão das funções de onda celulares.
Title in English
"Eletronic Structure of Silicon by the Variational Cellular Method"
Keywords in English
Band structure
Diamond
Silicon
Variational Cellular Method
Abstract in English
In this work we developed the Variational Cellular Method formalism applied to three-dimensional periodic structures with an arbitrary number of atoms per unit cell. The Method was used to determine the eletronic structure of silicon, with the unit cell partitional into four space-filling polyhedra: two intersticial polyhedra. The intersticial cells were included in order to improve the spherical cellular potentials. The obtained results are in very good agreement with the experimental results, showing that even for more complex periodic structures the Method requires only a few number of base functions.
 
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TDE.pdf (23.77 Mbytes)
Publishing Date
2004-05-05
 
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