First-principles total energy calculations have been performed to determine the extent to which surfaces impact the dielectric properties of ultrathin dielectric materials. (0001) slabs in -quartz phase with various thicknesses were considered in this study, using a new method that allows for the partitioning of the surface and bulk contributions to the total field-induced polarization. It was found that the bulk polarization and the dielectric constant can be determined even from ultrathin films terminated with Si atoms, and that surface effects do not significantly impact the dielectric properties of (0001) -quartz slabs.
REFERENCES
1.
2.
R. C.
Advincula
, J. Dispersion Sci. Technol.
24
, 343
(2003
).3.
S. S.
Ray
and M.
Okamoto
, Prog. Polym. Sci.
28
, 1539
(2003
).4.
Y.
Rao
and C. P.
Wong
, J. Appl. Polym. Sci.
92
, 2228
(2004
).5.
6.
G. D.
Wilk
, R. M.
Wallace
, and J. M.
Anthony
, J. Appl. Phys.
89
, 5243
(2001
).7.
A. I.
Kingon
, J. P.
Maria
, and S. K.
Streiffer
, Nature (London)
406
, 1032
(2000
).8.
F.
Detraux
, P.
Ghosez
, and X.
Gonze
, Phys. Rev. Lett.
81
, 3297
(1998
).9.
R. H.
French
, S. J.
Glass
, F. S.
Ohuchi
, Y. N.
Xu
, and W. Y.
Ching
, Phys. Rev. B
49
, 5133
(1994
).10.
G.-M.
Rignanese
, F.
Detraux
, X.
Gonze
, and A.
Pasquarello
, Phys. Rev. B
64
, 134301
(2001
).11.
X.
Zhao
and D.
Vanderbilt
, Phys. Rev. B
65
, 233106
(2002
).12.
X.
Zhao
and D.
Vanderbilt
, Phys. Rev. B
65
, 075105
(2002
).13.
R. D.
King-Smith
and D.
Vanderbilt
, Phys. Rev. B
47
, 1651
(1993
).14.
R.
Ramprasad
and N.
Shi
, Phys. Rev. B
72
, 052107
(2005
).15.
R.
Martin
, Electronic Structure: Basic Theory and Practical Methods
(Cambridge University Press
, New York, 2004
).16.
J. M.
Soler
, E.
Artacho
, J.
Gale
, A.
Garcia
, J.
Junquera
, P.
Ordejon
, and D.
Sanchez-Portal
, J. Phys.: Condens. Matter
14
, 2745
(2002
).17.
E.
Chagarov
, A. A.
Demkov
, and J. B.
Adams
, Phys. Rev. B
71
, 075417
(2005
).18.
F.
Liu
and S. H.
Garofalini
, Phys. Rev. B
49
, 12528
(1994
).19.
20.
21.
B.
Meyer
and D.
Vanderbilt
, Phys. Rev. B
63
, 205426
(2001
).22.
M.
Rarivomanantasoa
, P.
Jund
, and R.
Jullien
, J. Phys.: Condens. Matter
13
, 6707
(2001
).23.
W. L.
Wolf
, S. B.
Stanley
, and K. A.
McCarthy
, American Institute of Physics Handbook
(McGraw–Hill
, New York, 1963
), p. 24
.24.
F.
Gervais
and B.
Piriou
, Phys. Rev. B
11
, 3944
(1975
).25.
W. G.
Spitzer
and D. A.
Kleinman
, Phys. Rev.
121
, 1324
(1961
).26.
J.
Fontanella
, C.
Andeen
, and D.
Schuele
, J. Appl. Phys.
45
, 2852
(1974
).© 2005 American Institute of Physics.
2005
American Institute of Physics
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