Charge transfer mechanism for the formation of metallic states at the KTaO3/SrTiO3 interface
KAUST DepartmentComputational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Permanent link to this recordhttp://hdl.handle.net/10754/315775
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AbstractThe electronic and optical properties of the KTaO3/SrTiO3 heterointerface are analyzed by the full-potential linearized augmented plane-wave approach of density functional theory. Optimization of the atomic positions points at subordinate changes in the crystal structure and chemical bonding near the interface, which is due to a minimal lattice mismatch. The creation of metallic interface states thus is not affected by structural relaxation but can be explained by charge transfer between transition metal and oxygen atoms. It is to be expected that a charge transfer is likewise important for related interfaces such as LaAlO3/SrTiO3. The KTaO3/SrTiO3 system is ideal for disentangling the complex behavior of metallic interface states, since almost no structural relaxation takes place.
CitationNazir S, Singh N, Schwingenschlögl U (2011) Charge transfer mechanism for the formation of metallic states at the KTaO3/SrTiO3 interface. Phys Rev B 83. doi:10.1103/PhysRevB.83.113107.
PublisherAmerican Physical Society (APS)
JournalPhysical Review B