A first principles investigation of mercuric iodide: bulk properties and intrinsic defects

AUTOR(ES)

Ayres, F., Assali, L. V. C., Machado, W. V. M., Justo, J. F.

FONTE

Brazilian Journal of Physics

DATA DE PUBLICAÇÃO

2004-06

RESUMO

We carried a theoretical investigation on the properties of mercuric iodide in the red tetragonal crystalline phase, and its respective intrinsic defects. Our calculations were performed using the ab initio spin-polarized full-potential linearized augmented plane wave method, and taking into account full atomic relaxation. The results on the structural, electronic, and optical properties were compared to available experimental data.

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