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Calculation of the Hubbard-Type Many Body Interaction Parameters using Constrained Density Functional Theory

  • Michael Schluter (a1), Mark S. Hybertsen (a1) and Niels E. Christensen (a2)

Abstract

The constrained density functional approach is used to calculate the energy surface as a function of local charge fluctuations in La2CuO4. This energy surface is then mapped onto a self consistent mean field solution of the Hubbard model which allows extraction of the Coulomb interaction parameters when combined with oneelectron parameters derived from band structure results. The present calculations indicate that La2CuO4 is intermediate between the extreme spin or charge fluctuation regimes. This severly restricts the range of parameter space for theories of quasiparticles, optical excitations and possible pairing mechanism based on the extended Hubbard model.

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Calculation of the Hubbard-Type Many Body Interaction Parameters using Constrained Density Functional Theory

  • Michael Schluter (a1), Mark S. Hybertsen (a1) and Niels E. Christensen (a2)

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