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Abstract:
We study Sr2VO4 and Ba2VO4 under high pressure by means of the local-density approximation+dynamical mean-field theory method. While Sr2VO4 is a 1/6-filling three-band system at ambient pressure with a small level splitting between the d(xy) and d(yz/zx) bands, we show that an orbital polarization occurs under uniaxial pressure, which will lead to dramatic changes of the magnetic and transport properties. When pressure is applied in the c direction, a d(1) analog of d(9) cuprates is realized, making Sr2VO4 a possible candidate for a d(1) superconductor. We also study the effect of chemical pressure by substituting Sr by Ba, and find that a d(1) analog of cuprates can be realized more easily by growing Ba2VO4 on a substrate with lattice constant of 4.1-4.2 angstrom.
