Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/278489
Type: TESE
Title: Um modelo de "cluster" molecular para sólidos iônicos : Na+Cl-
Author: Brescansin, Luiz Marco, 1945-
Advisor: Parada, Nelson de Jesus, 1939-
Abstract: Resumo: Neste trabalho estudamos a estrutura eletrônica do Na+Cl-, que é um isolante de "gap" direto relativamente grande (~8eV), através do método SCF-Xa. Propomos uma nova maneira de calcular o potencial do "cluster", impondo que ele tenha as mesmas características do potencial no cristal. Com o potencial autoconsistente calculado no "cluster", resolvemos a equação de Schrödinger no cristal, utilizando o método KKR (ou APW) e comparamos as bandas de energia obtidas com os resultados experimentais disponíveis

Abstract: In the present work we study the electronic structure of Na+Cl-, an insulator with a relatively large direct gap (~8eV), using the SCF-Xa method. A new way of calculating the cluster potential is proposed, by imposing thet it has the same features as the crystal potential. With the calculated self-consistent cluster potential, we solve Schrödinger's equation in the crystal, through the KKR (or APW) method and we compare the resulting energy bands with the available experimental results
Subject: Gap de energia (Física)
Sal
Language: Português
Editor: [s.n.]
Date Issue: 1978
Appears in Collections:IFGW - Dissertação e Tese

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