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Doctoral Thesis
DOI
10.11606/T.43.1990.tde-05122013-171344
Document
Author
Full name
Nilo Makiuchi
Institute/School/College
Knowledge Area
Date of Defense
Published
São Paulo, 1990
Supervisor
Committee
Fazzio, Adalberto (President)
Ferraz, Armando Corbani
Isotani, Sadao
Motisuke, Paulo
Vianna, Jose David Mangueira
Title in Portuguese
Correlação eletrônica em semicondutores III-V dopados com metais de transição
Keywords in Portuguese
Semicondutores
Abstract in Portuguese
Realizamos um estudo sistematico de impurezas de metal de transicao das series 3d, 4d e 5d em semicondutores iii-v atraves do modelo de aglomerados moleculares utilizando duas tecnicas de campo medio diferentes: espalhamento multiplo-xALFA e a aproximacao semiempirica indo. Efeito de muitos-eletrons foram introduzidos para a descricao do espectro de excitacao atraves de correlacoes de multipletos e interacao de configuracoes. Apresentamos um estudo comparativo entre os espectros obtidos a partir do calculo de interacao de configuracoes e o espectro experimental, onde observamos uma melhor concordancia entre o espectro experimental e os resultados obtidos a partir de bases mais completas. Observamos tambem, uma melhor concordancia entre o espectro experimental e os nossos resultados quando os orbitais com maior carater d apresentam-se fortemente localizados. Nossos resultados para a correcao de multipletos comparados com nossos resultados do calculo de interacao de configuracao nos mostra uma boa concordancia, quando o calculo de interacao de configuracoes e realizado apenas com os orbitais e e T IND.2 com forte carater d. No estudo envolvendo relaxacoes e distorcoes no sistema GAAS:V POT.2+, observamos um favorecimento ao estado fundamental de alto-spin, ANTPOT.4 T IND.1.
Title in English
Electron correlation in III-V semiconductors doped with transition metals
Keywords in English
Semiconductors
Abstract in English
A systematical study about 3d, 4d and 5d transition metal impurities in III-V semiconductors were realized through the molecular approach using two differents mean-field techniques: Multiple Scattering-X and the semiempirical approximation INDO. Many electron effects was introduced through the multiplets corrections and the configuration interaction calculation to the excitation spectrum description. A comparative study between configuration interaction and experimental spectra is presented, where we observed a good agreement between the experimental spectrum and the results achieved from more complete basis. We also discuss the agreement of our results and the experimental study, when the orbitals with higher d-character are strongly localized. Our multiplets correction results compared with our configuration interaction results show us a good concordance when the configuration interaction calculation is realized with only e and t2 strong d-character orbitals. In the study involving relaxations and distortions in GaAs:v2+ system, we observe a favouring to the high-spin 4t1 ground-state.
 
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45826MakiuchiNilo.pdf (4.83 Mbytes)
Publishing Date
2014-02-20
 
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