Journal
PHYSICAL REVIEW B
Volume 84, Issue 4, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.84.045440
Keywords
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Funding
- National Science Foundation [DMR-0548182]
- US Department of Energy (DOE) [DE-SC0001878]
- Texas Advanced Computing Center
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We use density functional theory to investigate the influence of surface vacancies on the surface stability of a stoichiometric freestanding LaAlO3 (001) thin film. Defect-free three-and five-unit-cell-thick LaAlO3 (001) thin films show macroscopic electric fields of 0.28 and 0.22 V/angstrom, respectively. The built-in electric field is sufficiently strong for the five-unit-cell-thick film to undergo a dielectric breakdown in the local density approximation. We show that the electric field can be effectively compensated by La vacancies on the LaO surface, O vacancies on the AlO2 surface, or both types of vacancy present at the same time. Comparing surface Gibbs free energies we show that several surface vacancy structures are thermodynamically stable.
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