High charge carrier density at the NaTaO3/SrTiO3 hetero-interface
KAUST DepartmentComputational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Online Publication Date2011-08-15
Print Publication Date2011-08-15
Permanent link to this recordhttp://hdl.handle.net/10754/314506
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AbstractThe 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.
CitationNazir S, Schwingenschlögl U (2011) High charge carrier density at the NaTaO3/SrTiO3 hetero-interface. Appl Phys Lett 99: 073102. doi:10.1063/1.3625951.
JournalApplied Physics Letters