Vacancy induced metallicity at the CaHfO3 / SrTiO3 interface

S. Nazir; J. J. Pulikkotil; N. Singh; U. Schwingenschlögl

doi:10.1063/1.3573808

Vacancy induced metallicity at the CaHfO₃ / SrTiO₃ interface

S. Nazir, J. J. Pulikkotil, N. Singh, U. Schwingenschlögl

Physics

King Abdullah University of Science and Technology

Research output: Contribution to journal › Article › peer-review

18 Scopus citations

Abstract

Density functional theory is used to study the electronic properties of the oxide heterointerface CaHfO₃ / SrTiO₃. 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 CaHfO₃ and SrTiO ₃ 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.

Original language	British English
Article number	133114
Journal	Applied Physics Letters
Volume	98
Issue number	13
DOIs	https://doi.org/10.1063/1.3573808
State	Published - 28 Mar 2011

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abstract = "Density functional theory is used to study the electronic properties of the oxide heterointerface CaHfO3 / SrTiO3. 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 CaHfO3 and SrTiO 3 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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AU - Pulikkotil, J. J.

AU - Singh, N.

AU - Schwingenschlögl, U.

PY - 2011/3/28

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N2 - Density functional theory is used to study the electronic properties of the oxide heterointerface CaHfO3 / SrTiO3. 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 CaHfO3 and SrTiO 3 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.

AB - Density functional theory is used to study the electronic properties of the oxide heterointerface CaHfO3 / SrTiO3. 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 CaHfO3 and SrTiO 3 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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Vacancy induced metallicity at the CaHfO₃ / SrTiO₃ interface

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