Band structure of the 3d-t2g sub-shell of V2O3 and Ti2O3 in the tight-binding approximation

I. Nebenzahl, M. Weger

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Abstract

Previous two-dimensional calculations of the band structure of V2O3 were extended to three dimensions. The band scheme was made to include the a1 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 α1, band is nearly one-dimensional and its bonding part is almost completely full for Ti2O3; while the eπ 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.

Original languageEnglish
Pages (from-to)1119-1140
Number of pages22
JournalPhilosophical Magazine
Volume24
Issue number191
DOIs
StatePublished - Nov 1971

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