Vacancy induced metallicity at the CaHfO3/SrTiO3 interface

Nazir, S.; Pulikkotil, J. J.; Singh, Nirpendra; Schwingenschlögl, Udo

doi:10.1063/1.3573808

Cited by 22 publications

(12 citation statements)

References 22 publications

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“…The CaHfO 3 /STO heterostructure behaves similarly. 15,16 Interestingly, a metallic ferromagnetic IF appears in the LaMnO 3 /STO heterostructure, although LaMnO 3 is a Mott insulator with A-type antiferromagnetic order 17 The KTaO 3 /STO (KTO/STO) heterostructure shows very close relations to LAO/STO, despite the fact that at the (KO) À /(TiO 2 ) 0 IF 0.5 holes per unit cell are transferred, 18 while at the (LaO) þ /(TiO 2 ) 0 IF 0.5 electrons are transferred. The formation of metallic states at the (KO) À /(TiO 2 ) 0 IF has been explained in terms of charge transfer between the Ti and O atoms, an effect which should also be important for related IFs such as LAO/STO.…”

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High charge carrier density at the NaTaO3/SrTiO3 hetero-interface

Nazir

Schwingenschlögl

2011

Applied Physics Letters

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The formation of a (quasi) two-dimensional electron gas between the band insulators NaTaO3 and SrTiO3 is studied by means of the full-potential linearized augmented plane-wave method of density functional theory. Optimization of the atomic positions points to only small changes in the chemical bonding at the interface. Both the p-type (NaO)−/(TiO2)0 and n-type (TaO2)+/(SrO)0 interfaces are found to be metallic with high charge carrier densities. The effects of O vacancies are discussed. Spin-polarized calculations point to the formation of isolated O 2p magnetic moments, located in the metallic region of the p-type interface.

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High charge carrier density at the NaTaO3/SrTiO3 hetero-interface

Nazir

Schwingenschlögl

2011

Applied Physics Letters

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“…25 This code is suitable for studying IF systems. 26,27 For calculating the band structure, the exchangecorrelation potential is parametrized in the local density approximation. Whereas the core states are treated fully relativistically, the scalar relativistic approximation (i.e., neglection of spin orbit coupling) is applied to the valence states.…”

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The metallic interface between the two band insulators LaGaO3 and SrTiO3

Nazir

Singh

Schwingenschlögl

2011

Applied Physics Letters

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The formation of metallic interface states between the two band insulators LaGaO3 and SrTiO3 is studied by the full-potential linearized augmented plane-wave method based on density functional theory. Structural optimization of the atomic positions points to only small changes of the chemical bonding at the interface. The n-type (LaO/TiO2) and p-type (GaO2/SrO) interfaces turn out to be metallic. Reduction of the O content increases the conductivity of the n-type interface, while the p-type interface can be turned gradually from a hole doped into an electron doped state.

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“…This method should be of use for other layered structures. Nazir et al 48 use the PLAPW method to study BaCoO 2 . They find that with an LSDA functional a ferromagnetic semimetallic state is predicted to have the lowest enegy but with the addition of a +U term, the ground state is semiconducting and antiferromagnetic.…”

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confidence: 99%