Charge compensation and mixed valency in LaAlO3 SrTiO3 heterointerfaces studied by the FLAPW method

Min Sik Park*, S. H. Rhim, Arthur J. Freeman

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

116 Scopus citations


The electronic structures and properties of heterointerfaces in the perovskite oxide superlattices LaAlO3 SrTiO3 [001] are presented using the first-principles all-electron full-potential linearized augmented plane-wave (FLAPW) method. Superlattices with three types of interfaces, (i) electron-doped, (ii) hole-doped, and (iii) both electron- and hole-doped, are studied and compared. For the electron-doped interface, the mixed valency of Ti along with the Jahn-Teller effect are found to explain the metallicity, in agreement with experiment, whereas for the hole-doped interface metallicity is found, in contrast to experiment. Oxygen vacancies introduce an additional n -type carrier to compensate the holes present at the interface, which now becomes insulating and agrees well with experiment. For a system with both types of interfaces, the metallicity found for the unrelaxed structure is changed to insulating after relaxation is included. For all cases, the relaxation results in a complicated buckled geometry, which is a good indication of the adjustment due to polarity discontinuity. Our findings support recent experimental results, namely, (i) the mixed-valence character of Ti at the electron-doped interface, and (ii) the existence and importance of oxygen vacancies at the hole-doped interface.

Original languageEnglish (US)
Article number205416
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number20
StatePublished - 2006

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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