Density functional theory is used to study the electronic properties of the oxide heterointerface . 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 insulators and 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.
REFERENCES
1.
A.
Ohtomo
, D. A.
Muller
, J. L.
Grazul
, and H. Y.
Hwang
, Nature (London)
419
, 378
(2002
).2.
A.
Ohtomo
and H. Y.
Hwang
, Nature (London)
427
, 423
(2004
).3.
N.
Reyren
, S.
Thiel
, A. D.
Caviglia
, L. F.
Kourkoutis
, G.
Hammerl
, C.
Richter
, C. W.
Schneider
, T.
Kopp
, A. -S.
Rütschi
, D.
Jaccard
, M.
Gabay
, D. A.
Muller
, J. -M.
Triscone
, and J.
Mannhart
, Science
317
, 1196
(2007
).4.
A.
Brinkman
, M.
Huijben
, M.
van Zalk
, J.
Huijben
, U.
Zeitler
, J. C.
Maan
, W. G.
van der Wiel
, G.
Rijnders
, D. H. A.
Blank
, and H.
Hilgenkamp
, Nature Mater.
6
, 493
(2007
).5.
N.
Nakagawa
, H. Y.
Hwang
, and D. A.
Muller
, Nature Mater.
5
, 204
(2006
).6.
S.
Okamoto
and A. J.
Millis
, Nature (London)
428
, 630
(2004
).7.
C.
Cen
, S.
Thiel
, G.
Hammerl
, C. W.
Schneider
, K. E.
Andersen
, C. S.
Hellberg
, J.
Mannhart
, and J.
Levy
, Nature Mater.
7
, 298
(2008
).8.
C.
Cen
, S.
Thiel
, J.
Mannhart
, and J.
Levy
, Science
323
, 1026
(2009
).9.
A.
Kalabukhov
, R.
Gunnarsson
, J.
Börjesson
, E.
Olsson
, T.
Claeson
, and D.
Winkler
, Phys. Rev. B
75
, 121404
(R) (2007
).10.
G.
Herranz
, M.
Basletić
, M.
Bibes
, C.
Carrétéro
, E.
Tafra
, E.
Jacquet
, K.
Bouzehouane
, C.
Deranlot
, A.
Hamzić
, J. -M.
Broto
, A.
Barthélémy
, and A.
Fert
, Phys. Rev. Lett.
98
, 216803
(2007
).11.
P. R.
Willmott
, S. A.
Pauli
, R.
Herger
, C. M.
Schlepütz
, D.
Martoccia
, B. D.
Patterson
, B.
Delley
, R.
Clarke
, D.
Kumah
, C.
Cionca
, and Y.
Yacoby
, Phys. Rev. Lett.
99
, 155502
(2007
).12.
K.
Shibuya
, T.
Ohnishi
, M.
Lippmaa
, and M.
Oshima
, Appl. Phys. Lett.
91
, 232106
(2007
).13.
P.
Blaha
, K.
Schwarz
, G.
Madsen
, D.
Kvasicka
, and J.
Luitz
, WIEN2k, An Augmented Plane
Orbitals Program for Calculating Crystal Properties (Technical University of Vienna
, Vienna
, 2001
).14.
A. S.
Verma
and V. K.
Jindal
, J. Alloys Compd.
485
, 514
(2009
).15.
C.
Lasota
, C. Z.
Wang
, R.
Yu
, and H.
Krakauer
, Ferroelectrics
194
, 109
(1997
).16.
D.
Cherrad
, D.
Maouche
, M.
Reffas
, and A.
Benamrani
, Solid State Commun.
150
, 350
(2010
).17.
K.
van Benthem
, C.
Elsässer
, and R. H.
French
, J. Appl. Phys.
90
, 6156
(2001
).18.
S.
Thiel
, G.
Hammerl
, A.
Schmehl
, C. W.
Schneider
, and J.
Mannhart
, Science
313
, 1942
(2006
).19.
U.
Schwingenschlögl
and C.
Schuster
, EPL
86
, 27005
(2009
).20.
U.
Schwingenschlögl
and C.
Schuster
, EPL
81
, 17007
(2008
).21.
U.
Schwingenschlögl
and C.
Schuster
, Chem. Phys. Lett.
467
, 354
(2009
).22.
M. S.
Park
, S. H.
Rhim
, and A. J.
Freeman
, Phys. Rev. B
74
, 205416
(2006
).23.
M.
Djermouni
, A.
Zaoui
, S.
Kacimi
, and B.
Bouhafs
, Comput. Mater. Sci.
49
, 904
(2010
).© 2011 American Institute of Physics.
2011
American Institute of Physics
You do not currently have access to this content.