Otro
Efeitos da adição de átomos de Mn na rede do GaN via métodos de estrutura eletrônica
Registro en:
Química Nova. Sociedade Brasileira de Química, v. 33, n. 4, p. 834-840, 2010.
0100-4042
10.1590/S0100-40422010000400013
S0100-40422010000400013
WOS:000278322500013
S0100-40422010000400013.pdf
Autor
Mazini, Melânia Cristina
Sambrano, Julio Ricardo
Cavalheiro, Alberto Adriano
Leite, Douglas Marcel Gonçalves
Silva, José Humberto Dias da
Resumen
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). Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)