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

Nabi, Hasan Sadat and Pentcheva, Rossitza and Ranjan, Rajeev (2010) Ab initio electronic structures of rhombohedral and cubic HgXO3 (X = Ti, Pb). In: Journal Of Physics-Condensed Matter, 22 (4).

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Official URL: http://www.iop.org/EJ/abstract/0953-8984/22/4/0455...

Abstract

First-principles calculations were performed for orthorhombic HgO, rhombohedral and cubic phases of HgTiO3 (HTO) and HgPbO3 (HPO). The calculations show that in the rhombohedral phase HTO is a direct gap insulator with a gap of ~1.6 eV. The rhombohedral phase of HPO, on the other hand, shows a weak metallic character. The results provide 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 must also be accompanied by a change in the electrical state. Examination of the electronic density of states of these systems revealed no significant on-site mixing of Hg 5d and Hg 6s states in any of these materials.

Item Type: Journal Article
Additional Information: Copyright for this article belongs to Institute of physics.
Department/Centre: Division of Mechanical Sciences > Materials Engineering (formerly Metallurgy)
Date Deposited: 02 Feb 2010 07:20
Last Modified: 19 Sep 2010 05:54
URI: http://eprints.iisc.ernet.in/id/eprint/25479

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