X-ray spectroscopic study of the electronic structure of the high-dielectric-constant material CaCu3Ti4O12
Citation:
Cormac McGuinness, James E. Downes, Paul Sheridan, P.-A. Glans, Kevin E. Smith, W. Si, Peter D. Johnson, X-ray spectroscopic study of the electronic structure of the high-dielectric-constant material CaCu3Ti4O12, Physical Review B, 71, 19, 2005, 195111, 195111-9Download Item:
Abstract:
The element-specific valence- and conduction-band densities of states for the high-dielectric-material
CaCu
3
Ti
4
O
12
have been measured using soft x-ray emission and absorption spectroscopies. Ti
L
a
,
b
,Cu
L
a
,
b
,
and O
K
soft x-ray emission spectra of CaCu
3
Ti
4
O
12
were measured with monochromatic photon excitation on
selected energies above the Ti and Cu
L
2,3
and O
K
absorption edges, respectively. X-ray absorption spectra
were recorded at the same edges. The electronic structure was also calculated using density functional theory
employing the full-potential linearized augmented plane-wave method. Excellent agreement is seen between
the results of these calculations and the measured x-ray emission and absorption spectra. This agreement is
particularly good at the O
K
edge where the resonant behavior of the x-ray emission spectrum can be attributed
directly to
s
- and
p
-state emission from valence-band O 2
p
states when in resonance with
p
*
and
s
*
conduction-band O 2
p
states. Resonant inelastic x-ray scattering is observed at the Ti
L
2,3
absorption edge and
is compared to previous studies of Ti containing perovskite compounds. The role of Cu 3
d
states in determin-
ing the band gap of this material is discussed
Author's Homepage:
http://people.tcd.ie/cmcguinDescription:
PUBLISHED
Author: MCGUINNESS, CORMAC
Type of material:
Journal ArticleCollections
Series/Report no:
Physical Review B71
19
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high-dielectric-materialMetadata
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