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

Safdar Nazir | Zendy; Udo Schwingenschlögl | Zendy

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

Author(s) -

Safdar Nazir,

Udo Schwingenschlögl

Publication year - 2011

Publication title -

applied physics letters

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.182

H-Index - 442

eISSN - 1077-3118

pISSN - 0003-6951

DOI - 10.1063/1.3625951

Subject(s) - materials science , condensed matter physics , density functional theory , magnetic moment , metal , plane wave , charge density , electron , electronic band structure , electronic structure , chemical physics , chemistry , computational chemistry , physics , quantum mechanics , optics , metallurgy

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 2pmagnetic moments, located in the metallic region of the p-type interface

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