Abstract
By means of a combination of the local density approximation and dynamical mean field theory (LDA+ DMFT), we study the possibility of making ad1 analogue ofd9 cuprates on the basisof Sr2VO4. We calculate theelectronic structure of Sr2VO4 under pressure, and show that while the material is a1/6-filled three-band system at ambient pressure with a small level splitting between thedxy- anddyz/zx-bands, an orbital polarization occurs under sufficiently high uniaxial pressure in thec-direction. While all energy scales are relatively small, the electronic structure ofSr2VO4 under pressure issimilar to that of La2CuO4; it is a two-dimensional half-filled single-band system which has, relative to the nearestneighbour hopping, a similar Coulomb repulsion and next-nearest neighbour hopping. Wealso study the effect of substituting Sr by Ba, i.e., chemical pressure, and showthat the pressure needed for the orbital polarization is considerably reduced.
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