Mechanism of orbital reconstruction at the interfaces of transition metal oxides

Details Mechanism of orbital reconstruction at the interfaces of transition metal oxides Mechanism of orbital reconstruction at the interfaces of transition metal oxides

2009-01-28

arxiv.org/abs/0901.4406v2

Phys. Rev. B 80, 075105 (2009)

Physics

Condensed Matter

Strongly Correlated Electrons

7 pages, 7 figures, to appear in Physical Review B

Scientific paper

10.1103/PhysRevB.80.075105

Orbital reconstruction at interfaces between YBa2Cu3O6 and SrO-terminated SrTiO3 is studied using local spin density approximation (LSDA) with intra-atomic Coulomb repulsion (LSDA+U). The change of population of interfacial Cu 3d orbitals results in stabilization of a new oxidation state $3d^8$ which involves an additional modification of orbital occupancies in the nearest SrO and TiO2 layers. We find that an increase of electron charge in Cu 3d_{x^2-y^2} states counterbalances a depopulation of 3d_{3z^2-r^2} orbitals which induces, on account of the onsite Coulomb repulsion U, a splitting of 3d_{3z^2-r^2} states at CuO2-SrO interfaces.

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