Abstract
We report band structure calculations for the compound Sr 2VO 4. Calculations were also performed for the hypothetical compound, Tl 2VO 4, in the K 2NiF 4 structure in order to determine the valence of substitutional Tl in Sr 2VO 4. For pure Sr 2VO 4 we find a Stoner criterion, N( E F) I( E F ), of 2.21 implying a magnetic instability. This is consistent with the antiferromagnetic state found. experimentally. Rigid band calculations of the Stoner criterion indicate that the magnetic instability of Sr 2VO 4 may be removed by doping with either monovalent or trivalent ions the Sr sites. However, much smaller concentrations are required if monovalent dopants are used. The calculations for Tl 2VO 4 show that substitutional Tl is effectively monovalent on the Sr site and thus provides an alternative to doping with group I elements. We have evaluate the electron-phonon interaction parameters η and find that they have much larger values than in La 2CuO 4.
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