Role of the electronegativity for the interface properties of non-polar heterostructures

S. Nazir; N. Singh; M. Upadhyay Kahaly; U. Schwingenschlögl

doi:10.1209/0295-5075/98/27007

Role of the electronegativity for the interface properties of non-polar heterostructures

S. Nazir
, N. Singh
, M. Upadhyay Kahaly
, U. Schwingenschlögl

Physics

King Abdullah University of Science and Technology

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

2 Scopus citations

Abstract

Density functional theory is used to investigate the interfaces in the non-polar ATiO ₃/SrTiO ₃ (A=Pb, Ca, Ba) heterostructures. All TiO ₂-terminated interfaces show an insulating behavior. By reduction of the O content in the AO, SrO, and TiO ₂ layers, metallic interface states develop, due to the occupation of the Ti 3d orbitals. For PbTiO ₃/SrTiO ₃, the Pb 6p states cross the Fermi energy. O vacancy formation energies depend strictly on the electronegativity and the effective volume of the A ion, while the main characteristics of the interface electronic states are maintained.

Original language	British English
Article number	27007
Journal	Europhysics Letters
Volume	98
Issue number	2
DOIs	https://doi.org/10.1209/0295-5075/98/27007
State	Published - Apr 2012

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title = "Role of the electronegativity for the interface properties of non-polar heterostructures",

abstract = "Density functional theory is used to investigate the interfaces in the non-polar ATiO 3/SrTiO 3 (A=Pb, Ca, Ba) heterostructures. All TiO 2-terminated interfaces show an insulating behavior. By reduction of the O content in the AO, SrO, and TiO 2 layers, metallic interface states develop, due to the occupation of the Ti 3d orbitals. For PbTiO 3/SrTiO 3, the Pb 6p states cross the Fermi energy. O vacancy formation energies depend strictly on the electronegativity and the effective volume of the A ion, while the main characteristics of the interface electronic states are maintained.",

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AU - Upadhyay Kahaly, M.

AU - Schwingenschlögl, U.

PY - 2012/4

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N2 - Density functional theory is used to investigate the interfaces in the non-polar ATiO 3/SrTiO 3 (A=Pb, Ca, Ba) heterostructures. All TiO 2-terminated interfaces show an insulating behavior. By reduction of the O content in the AO, SrO, and TiO 2 layers, metallic interface states develop, due to the occupation of the Ti 3d orbitals. For PbTiO 3/SrTiO 3, the Pb 6p states cross the Fermi energy. O vacancy formation energies depend strictly on the electronegativity and the effective volume of the A ion, while the main characteristics of the interface electronic states are maintained.

AB - Density functional theory is used to investigate the interfaces in the non-polar ATiO 3/SrTiO 3 (A=Pb, Ca, Ba) heterostructures. All TiO 2-terminated interfaces show an insulating behavior. By reduction of the O content in the AO, SrO, and TiO 2 layers, metallic interface states develop, due to the occupation of the Ti 3d orbitals. For PbTiO 3/SrTiO 3, the Pb 6p states cross the Fermi energy. O vacancy formation energies depend strictly on the electronegativity and the effective volume of the A ion, while the main characteristics of the interface electronic states are maintained.

UR - https://www.scopus.com/pages/publications/84860521725

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JO - Europhysics Letters

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ER -

Role of the electronegativity for the interface properties of non-polar heterostructures

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