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Nabi, Hasan Sadat; Pentcheva, Rossitza; Ranjan, Rajeev (2010): Ab initio electronic structures of rhombohedral and cubic HgXO3 (X = Ti, Pb). In: Journal of Physics Condensed Matter, Vol. 22, No. 4
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First-principles calculations were performed for orthorhombic HgO,rhombohedral and cubic phases of HgTiO3 (HTO) and HgPbO3 (HPO). Thecalculations show that in the rhombohedral phase HTO is a direct gapinsulator with a gap of similar to 1.6 eV. The rhombohedral phase ofHPO, on the other hand, shows a weak metallic character. The resultsprovide an explanation for the electrical properties of these compounds.The cubic phases of HTO and HPO are invariably metallic in nature,thereby suggesting that for HTO the rhombohedral-cubic transition mustalso be accompanied by a change in the electrical state. Examination ofthe electronic density of states of these systems revealed nosignificant on-site mixing of Hg 5d and Hg 6s states in any of thesematerials.