Oxygen vacancies in lanthanum aluminate (LaAlO$_3$)

ORAL

Abstract

Oxygen vacancies can affect the properties of an oxide in various manners such as increasing its ion or electronic conductivity, changing its lattice constant or causing dielectric breakdown. The aim of this research is to investigate structural changes and consequent changes in properties caused by oxygen vacancies in the model complex oxide, lanthanum aluminate, LaAlO$_3$. We use density functional theory within the local density approximation (LDA) and using the VASP package to calculate the structure and properties of representative oxygen vacancy profiles. We find that the presence of oxygen vacancies modifies the pattern of rotations of the oxygen octahedra. We discuss the implications of our results for understanding the correlation between epitaxial strain in oxide thin films and intrinsic defect profiles.

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Authors

  • Joshua Sayre

    University of California, Santa Barbara

  • Andreas Bill

    Photonics CoE, Sciprint.org, LLNL, OSU, Imperial College London, General Atomis, UCSD, University of Milan, Instituto Superior Technico, University of Alberta, US Dept. of Agriculture, Agriculture Research Service, Parlier, CA, Dept. of Chemistry, California State University, Fresno, Dept. of Physics, California State University, Fresno, Weizmann Institute of Science, Stanford University, University of Connecticut, Storrs, UC Irvine, University of Missouri-Kansas City, California Institute of Technology, Ulm University, TU Darmstadt, UC Berkeley, GSFC, University of Regenberg, Germany, Lawrence Livermore National Laboratory, Clarendon Laboratory, Oxford, University of California, Los Angeles, Gesellschaft fuer Schwerionenforschung (GSI), Laboratoire pour l'Utilisation des Lasers Intenses, PSFC, MIT, University of California, Santa Barbara, Process Measurements Division, National Institute of Standards and Technology, Gaithersburg, MD, Jet Propulsion Laboratory, California Institute of Technology, Pasadena, CA, Division of Chemistry, California Institute of Technology, Pasadena, CA, Department of Physics, Fars Science and Research Center, Islamic Azad University, Texas A\&M University-Commerce, California State University, Long Beach, Materials Department, University of California Santa Barbara