Efeitos da adição de átomos de Mn na rede do GaN via métodos de estrutura eletrônica
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Data
2010-01-01
Autores
Mazini, Melânia Cristina [UNESP]
Sambrano, Julio Ricardo [UNESP]
Cavalheiro, Alberto Adriano
Leite, Douglas Marcel Gonçalves [UNESP]
Silva, José Humberto Dias da [UNESP]
Título da Revista
ISSN da Revista
Título de Volume
Editor
Sociedade Brasileira de Química
Resumo
A computational method to simulate the changes in the electronic structure of Ga1-xMn xN was performed in order to improve the understanding of the indirect contribution of Mn atoms. This periodic quantum-mechanical method is based on density functional theory at B3LYP level. The electronic structures are compared with experimental data of the absorption edge of the GaMnN. It was observed that the indirect influence of Mn through the structural parameters can account for the main part of the band gap variation for materials in the diluted regime (x<0.08), and is still significant for higher compositions (x~0.18).
Descrição
Palavras-chave
GaN, diluted magnetic semiconductor (DMS), DFT
Como citar
Química Nova. Sociedade Brasileira de Química, v. 33, n. 4, p. 834-840, 2010.