It has been shown earlier that thermodynamic and kinetic driving forces exist for an isolated oxygen defect to segregate to interfaces. In the present work, using the first principles calculations, we show that the accumulation of multiple point defects (O vacancies and interstitials) at interfaces is also thermodynamically favored and this preference is relatively insensitive to the areal density of interfacial defects. These results indicate that the O point defect chemistry can provide a rationale for the formation of interfacial phases.
REFERENCES
1.
R. M.
Wallace
and G. D.
Wilk
, Crit. Rev. Solid State Mater. Sci.
28
, 231
(2003
).2.
J.
Robertson
, Rep. Prog. Phys.
69
, 327
(2006
).3.
J.-P.
Locquet
, C.
Marchiori
, M.
Sousa
, J.
Fompeyrine
, and J. W.
Seo
, J. Appl. Phys.
100
, 051610
(2006
).4.
D. Y.
Cho
, K. S.
Park
, B. H.
Choi
, S. J.
Oh
, Y. J.
Chang
, D. H.
Kim
, T. W.
Noh
, R.
Jung
, J. C.
Lee
, and S. D.
Bu
, Appl. Phys. Lett.
86
, 041913
(2005
).5.
H. S.
Baik
, M.
Kim
, G.-S.
Park
, S. A.
Song
, M.
Varela
, A.
Franceschetti
, S. T.
Pantelides
, and S. J.
Pennycook
, Appl. Phys. Lett.
85
, 672
(2004
).6.
R.
Jiang
, E. Q.
Xie
, and Z. F.
Wang
, Appl. Phys. Lett.
89
, 142907
(2006
).7.
J. C.
Lee
, S. J.
Oh
, M. J.
CHo
, C. S.
Hwang
, and R. J.
Jung
, Appl. Phys. Lett.
84
, 1305
(2004
).8.
X. Y.
Qiu
, H. W.
Liu
, F.
Fang
, M. J.
Ha
, and J. M.
Liu
, Appl. Phys. Lett.
88
, 072906
(2006
).9.
N.
Miyata
, Appl. Phys. Lett.
89
, 102903
(2006
).10.
S.
Stemmer
, J. Vac. Sci. Technol. B
22
, 791
(2004
).11.
C.
Tang
, B.
Tuttle
, and R.
Ramprasad
, Phys. Rev. B
76
, 073306
(2007
).12.
C.
Tang
and R.
Ramprasad
, Phys. Rev. B
75
, 241302
(R) (2007
).13.
G.
Kresse
and J.
Furthmuller
, Phys. Rev. B
54
, 11169
(1996
).14.
D.
Vanderbilt
, Phys. Rev. B
41
, R7892
(1990
).15.
J. P.
Perdew
, J. A.
Chevary
, S. H.
Vosko
, K. A.
Jackson
, M. R.
Perderson
, D. J.
Singh
, and C.
Fiolhais
, Phys. Rev. B
46
, 6671
(1992
).16.
C.
Tang
and R.
Ramprasad
, Appl. Phys. Lett.
91
, 022904
(2007
).17.
J.
Adam
and M. D.
Rodgers
, Acta Crystallogr.
12
, 951
(1959
).18.
C. R.
Hubbard
, H. E.
Swanson
, and F. A.
Mauer
, J. Appl. Crystallogr.
8
, 45
(1975
).19.
A. S.
Foster
, F.
Lopez Gejo
, A. L.
Shluger
, and R. M.
Nieminen
, Phys. Rev. B
65
, 174117
(2002
).20.
N. M.
Tallan
, W. C.
Tripp
, and R. W.
Vest
, J. Am. Ceram. Soc.
50
, 279
(1967
).21.
P. W.
Peacock
, K.
Xiong
, K.
Tse
, and J.
Robertson
, Phys. Rev. B
73
, 075328
(2006
).22.
J. F.
Smith
and D. M.
Bailey
, Acta Crystallogr.
10
, 341
(1957
).© 2008 American Institute of Physics.
2008
American Institute of Physics
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