Evolution of the band alignment at polar oxide interfaces

Details Evolution of the band alignment at polar oxide interfaces Evolution of the band alignment at polar oxide interfaces

2010-07-08

arxiv.org/abs/1007.1386v1

Phys. Rev. B 82, 161407 (2010)

Physics

Condensed Matter

Materials Science

4 pages, 4 figures

Scientific paper

10.1103/PhysRevB.82.161407

First-principles calculations demonstrate the evolution of the band alignment at La0.7A0.3MnO3|La1-xAx|TiO2|SrTiO3(001) heterointerfaces, where A = Ca, Sr, or Ba, as the interfacial A-site composition, La1-Ax, is varied from x = 0.5 to x = 1.0. This variation leads to a linear change of the SrTiO3 valence band offset with respect to the Fermi level of the La0.7A0.3MnO3 metal electrode and hence to a linear change of the Schottky barrier height at this interface. The effect arises due to electrostatic screening of the polar interface which alters the interfacial dipole and hence the electrostatic potential step at this interface. We find that both the La0.7A0.3MnO3 and SrTiO3 layers contribute to screening with both electronic and ionic screening being important for the change in the interface dipole. The results are in agreement with the recent experimental data.

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