Powder neutron diffraction pattern (neutron wavelength: 1.1545 Å) and Rietveld refinement plot of EuTi(O,N)3 ± δ 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 ( a EuTi(O,N)3 ± δ , b TiN, c V).
(a) Cubic structure of EuTiO3 and (b) orthorhombic structure of EuTi(O,N)3± δ due to the rotation and tilt of the anion octahedra (view along the  direction).
(a) Main electron diffraction pattern of EuTi(O,N)3 ± δ (white labels) and secondary pattern indicating a symmetry breaking (yellow labels). (b) High resolution micrograph of the same oriented grain.
(a) Deconvoluted Ti 2p XPS spectrum of EuTi(O,N)3 ± δ . (b) Comparison of Ti 2p XPS spectra of EuTiO3 and EuTi(O,N)3 ± δ normalized to the maximum.
(a) Eu 4d XPS multiplet of EuTi(O,N)3 ± δ deconvoluted. (b) Eu 4d XPS spectrum of EuTi(O,N)3 ± δ and EuTiO3 normalized to the maximum.
Absolute value of the Seebeck coefficient (S) of the oxide and the three oxynitride pellets measured in the temperature range of 390 K–950 K.
(a) Electrical resistivity (ρ) of the oxide and oxynitride pellets measured in the temperature range of 300 K–950 K (error bars within the data points). (b) ln(ρ) vs. 1/T and calculated activation energies in the low temperature (extrinsic) and high temperature (intrinsic) regimes.
Lattice thermal conductivity (κ lat) of the oxynitride and the oxide in the temperature range of 330 K–850 K.
TEM micrographs of (a) EuTi(O,N)3 ± δ and (c) EuTiO3 powder particles, and SEM (SE) micrographs of (b) EuTi(O,N)3± δ (I) and (d) EuTiO3 sintered pellets.
Partial electronic density of states of (a) pristine EuTiO3 and (b) nitrogen substituted EuTi(O,N)3 ± δ. The zero level of energy was chosen as the top of the valence band.
(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−/Å3 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−/Å3 for figure (a) and from 0 to 1 e−/Å3 for figure (b).
Comparison of the total density of states of EuTi(O,N)3 ± δ and EuTiO3. The zero level of energy was chosen as the top of the valence band.
Crystallographic parameters and structural refinements.
Crystal structural parameters of EuTi(O,N)3 ± δ determined from the Rietveld refinement of the powder neutron diffraction pattern.
Oxygen and nitrogen stoichiometry determined by XPS quantification of the O 1s and N 1s peaks.
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