Vacancy induced metallicity at the CaHfO3/SrTiO3 interface

Nazir, Safdar; Pulikkotil, Jiji Thomas Joseph; Schwingenschlögl, Udo; Singh, Nirpendra

Vacancy induced metallicity at the CaHfO3/SrTiO3 interface

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Vacancy induced metallicity at the CaHfO3 SrTiO3 interface.pdf (385.2 KB)

Type

Article

Authors

Nazir, Safdar
Pulikkotil, Jiji Thomas Joseph
Schwingenschlögl, Udo

Singh, Nirpendra

KAUST Department

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

Online Publication Date

2011-04-01

Print Publication Date

2011-03-28

Date

2011-04-01

Abstract

Density functional theory is used to study the electronic properties of the oxide heterointerfaceCaHfO3/SrTiO3. Structural relaxation is carried out with and without O vacancies. As compared to related interfaces, strongly reduced octahedral distortions are found. Stoichiometric interfaces between the wide band gap insulatorsCaHfO3 and SrTiO3 turn out to exhibit an insulating state. However, interface metallicity is introduced by O vacancies, in agreement with experiment. The reduced octahedral distortions and necessity of O deficiency indicate a less complicated mechanism for the creation of the interfacial electron gas.

Citation

Nazir S, Pulikkotil JJ, Singh N, Schwingenschlögl U (2011) Vacancy induced metallicity at the CaHfO[sub 3]/SrTiO[sub 3] interface. Appl Phys Lett 98: 133114. doi:10.1063/1.3573808.