A theoretical investigation was made of the structural and electronic properties of the iodide in its red tetragonal phase, and of its respective intrinsic defects. Calculations were performed by using the total-energy spin-polarized augmented plane wave method and the generalized gradient approximation; allowing for full atomic relaxation.

Defects in Mercuric Iodide - an APW Investigation. F.Ayres, W.V.M.Machado, J.F.Justo, L.V.C.Assali: Physica B, 2003, 340-342, 918-22