Band structure of the 3d-t2gsub-shell of V2O3and Ti2O3in the tight-binding approximation
- 1 November 1971
- journal article
- research article
- Published by Taylor & Francis in Philosophical Magazine
- Vol. 24 (191), 1119-1140
- https://doi.org/10.1080/14786437108217073
Abstract
Previous two-dimensional calculations of the band structure of V2O3 were extended to three dimensions. The band scheme was made to include the a 1 band consisting of c-axis oriented functions, and the band width was estimated to be of order 2–4 ev. It was found that the a 1 band is nearly one-dimensional and its bonding part is almost completely full for Ti2O3; while the e π band has a large effective mass in the c-axis direction in spite of a large transfer integral between c-axis neighbours. It is almost empty for Ti2O3, and partly filled for V2O3. This calculation neglects covalency with the oxygens and therefore cannot be regarded as quantitative, but rather as an order-of-magnitude evaluation, and as an illustration of certain features of the Ek versus k dispersion within the bands that result from symmetry considerations. In the sesquioxides, in contrast for example with ReO3, interaction between metal ions is direct, and not only through the oxygen ions, and this is why we think the approximation presented here should give the broad outlines of the band structure.Keywords
This publication has 17 references indexed in Scilit:
- Antiferromagnetism inPhysical Review Letters, 1970
- Mott Transition in Cr-DopedPhysical Review Letters, 1969
- Vanadium LII, III X-Ray Emission and Absorption Spectra from Metal, Oxides, Nitride, Carbide, and BorideJournal of Applied Physics, 1969
- Band Structure and Fermi Surface of RePhysical Review B, 1969
- Critical Pressure for the Metal-Semiconductor Transition inPhysical Review Letters, 1969
- Band Structure and the Titanium LII, III X-Ray Emission and Absorption Spectra from Pure Metal, Oxides, Nitride, Carbide, and BorideJournal of Applied Physics, 1968
- Theory of Semiconductor-To-Metal TransitionsPhysical Review B, 1967
- Band Structure of CrPhysical Review B, 1961
- The transition to the metallic statePhilosophical Magazine, 1961
- The Basis of the Electron Theory of Metals, with Special Reference to the Transition MetalsProceedings of the Physical Society. Section A, 1949