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

Nazir, Safdar; Singh, Nirpendra; Kahaly, M. Upadhyay; Schwingenschlögl, Udo

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

Type

Article

Authors

Nazir, Safdar
Singh, Nirpendra

Kahaly, M. Upadhyay
Schwingenschlögl, Udo

KAUST Department

Computational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division

Online Publication Date

2012-04-30

Print Publication Date

2012-04-01

Date

2012-04-30

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. © Europhysics Letters Association, 2012.

Citation

Nazir, S., Singh, N., Upadhyay Kahaly, M., & Schwingenschlögl, U. (2012). Role of the electronegativity for the interface properties of non-polar heterostructures. EPL (Europhysics Letters), 98(2), 27007. doi:10.1209/0295-5075/98/27007

Acknowledgements

Fruitful discussions with H. ALSHAREEF and support by the KAUST supercomputing laboratory are gratefully acknowledged.