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Doctoral Thesis
DOI
https://doi.org/10.11606/T.43.1977.tde-28092012-155107
Document
Author
Full name
Dina Lida Kinoshita
E-mail
Institute/School/College
Knowledge Area
Date of Defense
Published
São Paulo, 1977
Supervisor
Committee
Ferreira, Luiz Guimaraes (President)
Pereira Neto, Jose Rezende
Qualifik, Paul
Title in Portuguese
Um modelo de auto-consistência no método K.K.R.
Keywords in Portuguese
Física
Materiais magnéticos
Abstract in Portuguese
Usamos o método KKR para a obtenção dos níveis de energia e densidades de carga do ferro FCC (fase paramagnética). Observamos que gerando o potencial cristalino a partir de diferentes configurações atômicas, a carga dentro da esfera é a mesma e os níveis de energia também o são a menos de uma constante aditiva. Verificamos também que a carga dentro das esferas circunscrevendo os átomos é linear com o salto V(R) V BARRA IND. II do potencial na superfície das esferas, o que sugere importante simplificação no processo de auto-consistência.
Title in English
A model of self-consistency in the method K.K.R.
Keywords in English
Magnetic Materials
Physics
Abstract in English
We use the KKR method to obtain the energy bands and the charge of the density of the paramagnetic fcc iron. We observe that self- consistent energy bands can be derived from different atomic configuration as long as the total charge inside the iron spheres is self-consistent. We observe also that the discontinuity of the potential VII V(R) at the spheres is linear with the charge in the spheres. This fact suggest a very simple method to make approximatively self-consistent band calculations.
 
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45768KINOSHITA.pdf (2.54 Mbytes)
Publishing Date
2012-10-18
 
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