The atomic structure and energies of SmBa2Cu3O6(Sm123)/BaZrO3(BZO) and Sm123/MgO interfaces have been investigated using first-principles calculations. The interfacial energies were evaluated for various atomic configurations under relevant conditions of the chemical potentials. For the Sm123/BZO, an interface composed of a BaO layer is found to be energetically favorable, irrespective of the chemical potentials. This is much lower in energy than the Sm123/MgO interfaces where the preferable configuration even varies with the chemical potential conditions. The stability of the Sm123/BZO interface is attributed to the local atomic arrangement and chemical composition common to Sm123 and BZO, and such an atomic structure is confirmed by high-resolution transmission electron microscopy. The results suggest that the insertion of a BZO buffer layer facilitates the epitaxial growth of Sm123 films on MgO substrates because of the energetically favorable film/buffer layer interface.

1.
M.
Murakami
,
S.-I.
Yoo
,
T.
Higuchi
,
N.
Sakai
,
J.
Weltz
,
N.
Koshizuka
, and
S.
Tanaka
,
Jpn. J. Appl. Phys., Part 2
33
,
L715
(
1994
).
2.
D.
Larbalestier
,
A.
Gurevich
,
D. M.
Feldmann
, and
A.
Polyanskii
,
Nature (London)
414
,
368
(
2001
).
3.
H.
Hilgenkamp
and
J.
Mannhart
,
Rev. Mod. Phys.
74
,
485
(
2002
).
4.
M.
Hong
,
S. H.
Liou
,
J.
Kwo
, and
B. A.
Davidson
,
Appl. Phys. Lett.
51
,
694
(
1987
).
5.
H. U.
Krebs
,
Ch.
Krauns
,
X.
Yang
, and
U.
Geyer
,
Appl. Phys. Lett.
59
,
2180
(
1991
).
6.
L. A.
Tietz
,
C. B.
Carter
,
D. K.
Lathrop
,
S. E.
Russek
,
R. A.
Buhrman
, and
J. R.
Michael
,
J. Mater. Res.
4
,
1072
(
1989
).
7.
S.
Miura
,
K.
Hashimoto
,
F.
Wang
,
Y.
Enomoto
, and
T.
Morishita
,
Physica C
278
,
201
(
1997
).
8.
Y.
Ishida
,
T.
Kimura
,
K.
Kakimoto
,
Y.
Yamada
,
Z.
Nakagawa
,
Y.
Shiohara
, and
A. B.
Sawaoka
,
Physica C
292
,
264
(
1997
).
9.
K.
Nomura
,
S.
Hoshi
,
X.
Yao
,
K.
Kakimoto
,
Y.
Nakamura
,
T.
Izumi
, and
Y.
Shiohara
,
J. Mater. Res.
16
,
979
(
2001
).
10.
K.
Hasegawa
,
J.
Shibata
,
T.
Izumi
,
Y.
Shiohara
,
Y.
Sugawara
,
T.
Hirayama
,
F.
Oba
, and
Y.
Ikuhara
,
Physica C
392
,
835
(
2003
).
11.
K.
Hasegawa
,
N.
Hobara
,
Y.
Nakamura
,
T.
Izumi
, and
Y.
Shiohara
,
J. Jpn. Inst. Met.
66
,
320
(
2002
).
12.
K.
Hasegawa
,
Y.
Nakamura
,
T.
Izumi
, and
Y.
Shiohara
,
Physica C
378–381
,
955
(
2002
).
13.
M. Gebhardt, in Crystal Growth: An Introduction, edited by P. Hartman (North-Holland, Amsterdam, 1973), p. 105.
14.
Y.
Ikuhara
and
P.
Pirouz
,
Microsc. Res. Tech.
40
,
206
(
1998
).
15.
M. W.
Finnis
,
J. Phys.: Condens. Matter
8
,
5811
(
1996
).
16.
R.
Benedek
,
D. N.
Seidman
, and
C.
Woodward
,
J. Phys.: Condens. Matter
14
,
2877
(
2002
).
17.
R.
Benedek
,
A.
Alavi
,
D. N.
Seidman
,
L. H.
Yang
,
D. A.
Muller
, and
C.
Woodward
,
Phys. Rev. Lett.
84
,
3362
(
2000
).
18.
A.
Christensen
and
E. A.
Carter
,
J. Chem. Phys.
114
,
5816
(
2001
).
19.
W.
Zhang
and
J. R.
Smith
,
Phys. Rev. B
61
,
16883
(
2000
).
20.
W.
Zhang
and
J. R.
Smith
,
Phys. Rev. Lett.
85
,
3225
(
2000
).
21.
D. J.
Siegel
,
L. G.
Hector
, Jr.
, and
J. B.
Adams
,
Phys. Rev. B
65
,
085415
(
2002
).
22.
I. G.
Batyrev
and
L.
Kleinman
,
Phys. Rev. B
64
,
033410
(
2001
).
23.
R.
Schweinfest
,
S.
Köstlmeier
,
F.
Ernst
,
C.
Elsässer
,
T.
Wagner
, and
M. W.
Finnis
,
Philos. Mag. A
81
,
927
(
2001
).
24.
I.
Tanaka
,
M.
Mizuno
,
S.
Nakajo
, and
H.
Adachi
,
Acta Mater.
46
,
6511
(
1998
).
25.
A.
Christensen
and
E. A.
Carter
,
Phys. Rev. B
62
,
16968
(
2000
).
26.
C. X.
Gu
,
O.
Warschkow
,
D. E.
Ellis
,
V. P.
Dravid
, and
E. C.
Dickey
,
J. Am. Ceram. Soc.
84
,
2677
(
2001
).
27.
D. M.
Duffy
and
P. W.
Tasker
,
Philos. Mag. A
47
,
817
(
1983
).
28.
P. R.
Kenway
,
J. Am. Ceram. Soc.
77
,
349
(
1994
).
29.
S. D.
Mo
,
W. Y.
Ching
, and
R. H.
French
,
J. Am. Ceram. Soc.
79
,
627
(
1996
).
30.
I.
Dawson
,
P. D.
Bristowe
,
M. H.
Lee
,
M. C.
Payne
,
M. D.
Segall
, and
J. A.
White
,
Phys. Rev. B
54
,
13727
(
1996
).
31.
F.
Oba
,
I.
Tanaka
,
S. R.
Nishitani
,
H.
Adachi
,
B.
Slater
, and
D. H.
Gay
,
Philos. Mag. A
80
,
1567
(
2000
).
32.
F.
Oba
,
S. R.
Nishitani
,
H.
Adachi
,
I.
Tanaka
,
M.
Kohyama
, and
S.
Tanaka
,
Phys. Rev. B
63
,
045410
(
2001
).
33.
M. C.
Payne
,
M. P.
Teter
,
D. C.
Allan
,
T. A.
Arias
, and
J. D.
Joannopoulos
,
Rev. Mod. Phys.
64
,
1045
(
1992
).
34.
V.
Milman
,
B.
Winkler
,
J. A.
White
,
C. J.
Pickard
,
M. C.
Payne
,
E. V.
Akhmatskaya
, and
R. H.
Nobes
,
Int. J. Quantum Chem.
77
,
895
(
2000
).
The CASTEP program code was used in the calculations (Accelrys, Inc., San Diego, CA).
35.
J. P.
Perdew
,
J. A.
Chevary
,
S. H.
Vosko
,
K. A.
Jackson
,
M. R.
Pederson
,
D. J.
Singh
, and
C.
Fiolhais
,
Phys. Rev. B
46
,
6671
(
1992
).
36.
P.
Hohenberg
and
W.
Kohn
,
Phys. Rev. B
136
,
864
(
1964
).
37.
W.
Kohn
and
L. J.
Sham
,
Phys. Rev. A
140
,
1133
(
1965
).
38.
D.
Vanderbilt
,
Phys. Rev. B
41
,
7892
(
1990
).
39.
G.
Cicero
,
L.
Pizzagalli
, and
A.
Catellani
,
Phys. Rev. Lett.
89
,
156101
(
2002
).
40.
JCPDS, Card No. 6-0399, Powder Diffraction File (International Center for Diffraction Data, PA, 1999).
41.
JCPDS, Card No. 45-0946, Powder Diffraction File (International Center for Diffraction Data, PA, 1999).
42.
JCPDS, Card No. 82-2302, Powder Diffraction File (International Center for Diffraction Data, PA, 1999).
43.
M.
Guillaume
,
P.
Allenspach
,
W.
Henggeler
,
J.
Mesot
,
B.
Roessli
,
U.
Staub
,
P.
Fischer
,
A.
Furrer
, and
V.
Trounov
,
J. Phys.: Condens. Matter
6
,
7963
(
1994
).
44.
M.
Nakamura
,
C.
Krauns
, and
Y.
Shiohara
,
Jpn. J. Appl. Phys., Part 1
34
,
6031
(
1995
).
45.
S. J.
Pennycook
,
M. F.
Chisholm
,
D. E.
Jesson
,
R.
Feenstra
,
S.
Zhu
,
X. Y.
Zheng
, and
D. J.
Lowndes
,
Physica C
202
,
1
(
1992
).
46.
C.
Træholt
,
J. G.
Wen
,
V.
Svetchnikov
, and
H. W.
Zandbergen
,
Physica C
230
,
297
(
1994
).
47.
Y.
Wu
,
Z.
Hao
,
Y.
Enomoto
, and
K.
Tanabe
,
Physica C
371
,
309
(
2002
).
48.
J. S. Matsuda, F. Oba, T. Murata, T. Yamamoto, Y. Ikuhara, M. Mizuno, K. Nomura, T. Izumi, and Y. Shiohara (unpublished).
49.
G.-X.
Qian
,
R. M.
Martin
, and
D. J.
Chadi
,
Phys. Rev. B
38
,
7649
(
1988
).
50.
J. E.
Northrup
and
S.
Froyen
,
Phys. Rev. Lett.
71
,
2276
(
1993
).
51.
M.
Kuznetsov
,
C.
Krauns
,
Y.
Nakamura
,
T.
Izumi
, and
Y.
Shiohara
,
Physica C
357–360
,
1068
(
2001
).
52.
E. F.
Paulus
,
G.
Miehe
,
H.
Fuess
,
I.
Yehia
, and
U.
Löchner
,
J. Solid State Chem.
90
,
17
(
1991
).
53.
B.-J.
Lee
and
D. N.
Lee
,
J. Am. Ceram. Soc.
74
,
78
(
1991
).
54.
O. Kubaschewski and C. B. Alcock, Metallurgical Thermochemistry, 5th ed. (Pergamon, Oxford, 1979).
55.
P.
Goodman
and
A. F.
Moodie
,
Acta Crystallogr., Sect. A
30
,
280
(
1974
).
56.
The MacTempas software was used in the simulations (Total Resolution, Berkeley, CA).
57.
J. G.
Wen
,
C.
Træholt
, and
H. W.
Zandbergen
,
Physica C
205
,
354
(
1993
).
58.
Y.
Ikuhara
and
P.
Pirouz
,
Ultramicroscopy
52
,
421
(
1993
).
59.
P. A.
Langjahr
,
F. F.
Lange
,
T.
Wagner
, and
M.
Rühle
,
Acta Mater.
46
,
773
(
1999
).
60.
F.
Ernst
,
A.
Rečnik
,
P. A.
Langjahr
,
P. D.
Nellist
, and
M.
Rühle
,
Acta Mater.
47
,
183
(
1999
).
61.
F.
Ernst
,
R.
Raj
, and
M.
Rühle
,
Z. Metallkd.
90
,
961
(
1999
).
62.
F.
Ernst
,
Philos. Mag. A
82
,
2677
(
2002
).
This content is only available via PDF.
You do not currently have access to this content.