Defects in mercuric iodide: an APW investigation
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Add time:08/21/2019 Source:sciencedirect.com
We carried a theoretical investigation on the structural and electronic properties of mercuric iodide in the red tetragonal crystalline phase, and its respective intrinsic defects. The calculations were performed using the total energy spin-polarized augmented plane wave method and the generalized gradient approximation, considering full atomic relaxation. The results were compared to available experimental data.
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