Indirect effects of the Mn incorporation on the electronic structure of nanocrystalline GaN

Química Nova

Universidade Estadual de Mato Grosso do Sul, Navirai, Brasil¹  Leite, Douglas Marcel Gonçalves¹  Cavalheiro, Alberto Adriano¹  Mazini, Melânia Cristina¹  Silva, José Humberto Dias da¹  Sambrano, Julio Ricardo¹  Universidade Estadual Paulista, Bauru, Brasil¹ 

关键词: GaN;    diluted magnetic semiconductor (DMS);    DFT.;   

DOI  :  10.1590/S0100-40422010000400013

学科分类：化学（综合）

来源: Sociedade Brasileira de Quimica

【 摘 要 】

A computational method to simulate the changes in the electronic structure of Ga1-xMnxN 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).

【 授权许可】

Unknown