Density functional theory is used to study the electronic properties of the oxide heterointerface . Structural relaxation is carried out with and without O vacancies. As compared to related interfaces, strongly reduced octahedral distortions are found. Stoichiometric interfaces between the wide band gap insulators and turn out to exhibit an insulating state. However, interface metallicity is introduced by O vacancies, in agreement with experiment. The reduced octahedral distortions and necessity of O deficiency indicate a less complicated mechanism for the creation of the interfacial electron gas.
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Research Article| March 31 2011
Vacancy induced metallicity at the interface
J. J. Pulikkotil;
S. Nazir, J. J. Pulikkotil, N. Singh, U. Schwingenschlögl; Vacancy induced metallicity at the interface. Appl. Phys. Lett. 28 March 2011; 98 (13): 133114. https://doi.org/10.1063/1.3573808
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