TY - JOUR
T1 - Role of the electronegativity for the interface properties of non-polar heterostructures
AU - Nazir, Safdar
AU - Singh, Nirpendra
AU - Kahaly, M. Upadhyay
AU - Schwingenschlögl, Udo
N1 - KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: Fruitful discussions with H. ALSHAREEF and support by the KAUST supercomputing laboratory are gratefully acknowledged.
PY - 2012/4/30
Y1 - 2012/4/30
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. © Europhysics Letters Association, 2012.
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. © Europhysics Letters Association, 2012.
UR - http://hdl.handle.net/10754/562149
UR - https://iopscience.iop.org/article/10.1209/0295-5075/98/27007
UR - http://www.scopus.com/inward/record.url?scp=84860521725&partnerID=8YFLogxK
U2 - 10.1209/0295-5075/98/27007
DO - 10.1209/0295-5075/98/27007
M3 - Article
SN - 0295-5075
VL - 98
SP - 27007
JO - EPL (Europhysics Letters)
JF - EPL (Europhysics Letters)
IS - 2
ER -