Ab initio electronic structures of rhombohedral and cubic HgXO3 (X = Ti, Pb)

Nabi, Hasan Sadat; Pentcheva, Rossitza and 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

Abstract

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.

• Item Type: Journal article
• Faculties: Geosciences > Department of Earth and Environmental Sciences > Crystallography and Materials Science
• Subjects: 500 Science > 530 Physics; 500 Science > 540 Chemistry; 500 Science > 550 Earth sciences and geology
• Language: English