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A tight-binding model of energy levels of vanadium and iron in SrTiO 3

1986; IOP Publishing; Volume: 19; Issue: 30 Linguagem: Inglês

10.1088/0022-3719/19/30/011

1747-3802

M. O. Selme, P. Pécheur, G. Toussaint,

Spectroscopy and Quantum Chemical Studies

Using a tight-binding parametrisation of the band structure of SrTiO3 together with the Green function method, the authors have calculated the energy levels of vanadium and iron, including spin polarisation. The shape of the optical V5+ and Fe5+ spectra is deduced for charge-transfer processes. The results are compared with experiments. Comparison with recent EPR results for V2+ is also given.