Efeitos da adição de átomos de Mn na rede do GaN via métodos de estrutura eletrônica

Química Nova

Melânia Cristina Mazini²  Julio Ricardo Sambrano²  Alberto Adriano Cavalheiro¹  Douglas Marcel Gonçalves Leite¹  José Humberto Dias Da Silva¹ 

[1] ,Universidade Estadual Paulista Departamento de Matemática Bauru SP ,Brasil

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

DOI  :  10.1590/S0100-40422010000400013

来源: SciELO

【 摘 要 】

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).

【 授权许可】

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