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Structure and thermoelectric properties of EuTi(O,N)3 ± δ
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10.1063/1.4813098
/content/aip/journal/jap/114/3/10.1063/1.4813098
http://aip.metastore.ingenta.com/content/aip/journal/jap/114/3/10.1063/1.4813098

Figures

Image of FIG. 1.
FIG. 1.

Powder neutron diffraction pattern (neutron wavelength: 1.1545 Å) and Rietveld refinement plot of EuTi(O,N) obtained at room temperature. The difference plot of observed and calculated diffraction profiles is shown beneath and the Bragg positions are given by short vertical tick markers (EuTi(O,N) , TiN, V).

Image of FIG. 2.
FIG. 2.

(a) Cubic structure of EuTiO and (b) orthorhombic structure of EuTi(O,N) due to the rotation and tilt of the anion octahedra (view along the [001] direction).

Image of FIG. 3.
FIG. 3.

(a) Main electron diffraction pattern of EuTi(O,N) (white labels) and secondary pattern indicating a symmetry breaking (yellow labels). (b) High resolution micrograph of the same oriented grain.

Image of FIG. 4.
FIG. 4.

(a) Deconvoluted Ti 2 XPS spectrum of EuTi(O,N). (b) Comparison of Ti 2 XPS spectra of EuTiO and EuTi(O,N) normalized to the maximum.

Image of FIG. 5.
FIG. 5.

(a) Eu 4 XPS multiplet of EuTi(O,N) deconvoluted. (b) Eu 4 XPS spectrum of EuTi(O,N) and EuTiO normalized to the maximum.

Image of FIG. 6.
FIG. 6.

Absolute value of the Seebeck coefficient () of the oxide and the three oxynitride pellets measured in the temperature range of 390 K–950 K.

Image of FIG. 7.
FIG. 7.

(a) Electrical resistivity () of the oxide and oxynitride pellets measured in the temperature range of 300 K–950 K (error bars within the data points). (b) ln() vs. 1/ and calculated activation energies in the low temperature (extrinsic) and high temperature (intrinsic) regimes.

Image of FIG. 8.
FIG. 8.

Lattice thermal conductivity ( ) of the oxynitride and the oxide in the temperature range of 330 K–850 K.

Image of FIG. 9.
FIG. 9.

TEM micrographs of (a) EuTi(O,N) and (c) EuTiO powder particles, and SEM (SE) micrographs of (b) EuTi(O,N) (I) and (d) EuTiO sintered pellets.

Image of FIG. 10.
FIG. 10.

Partial electronic density of states of (a) pristine EuTiO and (b) nitrogen substituted EuTi(O,N). The zero level of energy was chosen as the top of the valence band.

Image of FIG. 11.
FIG. 11.

(a) Electronic charge density distribution of the top of the VB (energy range: −1 to 0 eV) (b) and section of Eu-N bonds in the energy region −4 to −2.64 eV. These numbers correspond to the energy scale of Fig. 10(b) . The isosurfaces of the charge density plots were 0.01 and 0.05 e for figures (a) and (b), respectively. The contours at the sections are plotted with color code blue-green-red covering the interval from 0 to 0.2 e for figure (a) and from 0 to 1 e for figure (b).

Image of FIG. 12.
FIG. 12.

Comparison of the total density of states of EuTi(O,N) and EuTiO. The zero level of energy was chosen as the top of the valence band.

Tables

Generic image for table
Table I.

Crystallographic parameters and structural refinements.

Generic image for table
Table II.

Crystal structural parameters of EuTi(O,N) determined from the Rietveld refinement of the powder neutron diffraction pattern.

Generic image for table
Table III.

Oxygen and nitrogen stoichiometry determined by XPS quantification of the O 1 and N 1 peaks.

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/content/aip/journal/jap/114/3/10.1063/1.4813098
2013-07-15
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Structure and thermoelectric properties of EuTi(O,N)3 ±  δ
http://aip.metastore.ingenta.com/content/aip/journal/jap/114/3/10.1063/1.4813098
10.1063/1.4813098
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