KAUST DepartmentComputational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Online Publication Date2011-04-01
Print Publication Date2011-03-28
Permanent link to this recordhttp://hdl.handle.net/10754/315751
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AbstractDensity 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.
CitationNazir 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.
JournalApplied Physics Letters