TY - JOUR
T1 - Vacancy induced metallicity at the CaHfO3/SrTiO3 interface
AU - Nazir, Safdar
AU - Pulikkotil, Jiji Thomas Joseph
AU - Schwingenschlögl, Udo
AU - Singh, Nirpendra
N1 - KAUST Repository Item: Exported on 2020-10-01
PY - 2011/4/1
Y1 - 2011/4/1
N2 - 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.
AB - 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.
UR - http://hdl.handle.net/10754/315751
UR - http://scitation.aip.org/content/aip/journal/apl/98/13/10.1063/1.3573808
UR - http://www.scopus.com/inward/record.url?scp=79953742601&partnerID=8YFLogxK
U2 - 10.1063/1.3573808
DO - 10.1063/1.3573808
M3 - Article
SN - 0003-6951
VL - 98
SP - 133114
JO - Applied Physics Letters
JF - Applied Physics Letters
IS - 13
ER -