Volume 70, Number 6, June 2005
|Page(s)||782 - 788|
|Section||Condensed matter: electronic structure, electrical, magnetic, and optical properties|
|Published online||18 May 2005|
Covalent bonding and hybridization effects in the corundum-type transition-metal oxides and
Institut für Physik, Universität Augsburg - 86135 Augsburg, Germany
Corresponding author: firstname.lastname@example.org
Accepted: 28 April 2005
The electronic structure of the corundum-type transition-metal oxides and is studied by means of the augmented spherical wave method, based on density-functional theory and the local density approximation. Comparing the results for the vanadate and the titanate allows us to understand the peculiar shape of the metal density of states, which is present in both compounds. The states are subject to pronounced bonding-antibonding splitting due to metal-metal overlap along the c-axis of the corundum structure. However, the corresponding partial density of states is strongly asymmetric with considerably more weight on the high-energy branch. We argue that this asymmetry is due to an unexpected broadening of the bonding states, which is caused by hybridization with the bands. In contrast, the antibonding states display no such hybridization and form a sharp peak. Our results shed new light on the role of the orbitals for the metal-insulator transitions of . In particular, due to - hybridization, an interpretation in terms of molecular orbital singlet states on the metal-metal pairs along the c-axis is not an adequate description.
PACS: 71.20.-b – Electron density of states and band structure of crystalline solids / 71.27.+a – Strongly correlated electron systems; heavy fermions / 71.30.+h – Metal-insulator transitions and other electronic transitions
© EDP Sciences, 2005
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