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Habilitation Thesis
DOI
10.11606/T.43.2014.tde-03122014-143336
Document
Author
Full name
Jose Roberto Leite
E-mail
Institute/School/College
Knowledge Area
Date of Defense
Published
São Paulo, 1974
Committee
Ferreira, Luiz Guimaraes (President)
Barros, Fernando de Souza
Parada, Nelson de Jesus
Quadros, Carlos Jose de Azevedo
Silva Filho, Roberto Leal Lobo e
Title in Portuguese
O METODO CELULAR MODERNO
Keywords in Portuguese
Estrutura eletrônica
Abstract in Portuguese
Neste trabalho determinamos a estrutura eletrônica do diamante usando a versão original do método celular de Wigner-Seitz-Slater. Este método é considerado atualmente obsoleto. Foi abandonado no passado devido as dificuldades encontradas ao se lidar com as condições de contorno a serem satisfeitas pela função de onda do életron nas superfícies das células. Esclarecendo estas dificuldades, mostramos que o método foi abandonado prematuramente, Nossos resultados darão maior entendimento a natureza do método celular aplicado a estruturas abertas. Baseando-se em nossos estúdios, delineamos os possíveis papéis a serem desempenhados pelo método celular no estudo das estruturas eletrônicas e propriedades relacionadas dos materiais nos próximos anos.
Title in English
The MODERN CELL METHOD
Keywords in English
ELECTRONIC STRUCTURE
Abstract in English
In this paper we determine the electronic structure of the diamond using the original version of the cellular method of Wigner-Seitz-Slater. This method is considered obsolete today. It was abandoned in the past because of the difficulties encountered in dealing with the boundary conditions to be satisfied by the electron wave function on cell surfaces. Clarifying these difficulties, we show that the method was abandoned prematurely Our results give better understanding the nature of the cellular method applied to open structures. Based on our studios, we outline the possible roles to be played by the cellular method in the study of electronic structures and related properties of the materials in the coming years.
 
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RE46138Leite.pdf (2.34 Mbytes)
Publishing Date
2014-12-08
 
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