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Abstract:
By means of a combination of the local density approximation and dynamical mean field theory ( LDA + DMFT), we study the possibility of making a d(1) analogue of d(9) cuprates on the basis of Sr2VO4. We calculate the electronic structure of Sr2VO4 under pressure, and show that while the material is a 1/6-filled three-band system at ambient pressure with a small level splitting between the dxy- and d(yz/zx)-bands, an orbital polarization occurs under sufficiently high uniaxial pressure in the c-direction. While all energy scales are relatively small, the electronic structure of Sr2VO4 under pressure is similar to that of La2CuO4; it is a two-dimensional half-filled single-band system which has, relative to the nearest neighbour hopping, a similar Coulomb repulsion and next-nearest neighbour hopping. We also study the effect of substituting Sr by Ba, i. e., chemical pressure, and show that the pressure needed for the orbital polarization is considerably reduced.
