Electronic reconstruction and surface two-dimensional electron gas in a polarized heterostructure with a hole-doped single copper-oxygen plane
Date of Issue2013
School of Materials Science and Engineering
We show that confinement together with intrinsic polarization induce hole doping of the CuO2 plane in the proposed SrTiO3/[SrO-La2CuO4-SrO]/LaAlO3 heterostructure without resorting to chemical substitution, using the generalized gradient approximation and its combination with Coulomb correlation U. Hole concentration can be rationally manipulated via tuning the LaAlO3 thickness and in-plane strain. The stable antiferromagnetic insulating bulk state up to 8% doping in this disorder-free structure is remarkable; moreover, this antiferromagnetic state coexists with two-dimensional electron gas on the top surface of LaAlO3, which originates from out-of-plane charge transfer mainly between the La-d3z2−1 state at the surface and Cu-eg states in the CuO2 plane. In addition, a possible SrTiO3 capping layer is introduced in which, instead of La-d3z2−1, Ti-t2g orbitals exchange holes with electrons of Cu-eg orbitals.
Physical review B
© 2013 American Physical Society This paper was published in Physical Review B and is made available as an electronic reprint (preprint) with permission of American Physical Society. The paper can be found at the following official DOI: [http://dx.doi.org/10.1103/PhysRevB.87.205116]. One print or electronic copy may be made for personal use only. Systematic or multiple reproduction, distribution to multiple locations via electronic or other means, duplication of any material in this paper for a fee or for commercial purposes, or modification of the content of the paper is prohibited and is subject to penalties under law.