The energy band structure of V2O5. I. Theoretical approach and band calculations

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Abstract
A tight-binding method enabling the calculation of the energy bands of compounds with a complicated crystal structure such as V2O5 is presented. It is based on certain assumptions and limitations concerning the choice of interactions which have to be taken into account. Perturbation theory is used in order to obtain an effective Hamiltonian for the valence and conduction bands separately. Finally an efficient way to scale parameters from one compound to another is introduced. This is done by calculating the distance dependence of the interaction parameters from atomic potentials and radial wavefunctions. The method is first applied to VO, in which case the model resembles the bond orbital model, and is afterwards adapted for V2O5. The influence of different parameters is discussed.

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