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Polar nanoregions in Pb(Mg1/3Nb2/3)O3 (PMN): insights from a supercell approach

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Klotins E., Popov A., Pankratov V., Shirmane L., Engers D.
Open Physics
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2011
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vol. 9
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issue 2
438-445
EN
We report construction of a model of polar nanoregions in the PMN relaxor ferroelectric based on first-principles lattice dynamics for chemically ordered supercells [S.A. Prosandeev et al., Phys. Rev. B 70, 134110 (2004)], combined with invariance under permutations and dipole-dipole interaction as a source supporting randomly oriented residual polarization. Representative analytical estimates of polar nanore-gion - supercell mapping reproduce both nonzero local and zero macroscopic polarization of the structure, as well as the temperature change of the supercell anisotropy at cooling and field cooling.
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Electronic excitations in ZnWO4 and ZnxNi1−x WO4 (x = 0.1 − 0.9) using VUV synchrotron radiation

86%
Kalinko A., Kotlov A., Kuzmin A., Pankratov V., Popov A., Shirmane L.
Open Physics
|
2011
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vol. 9
|
issue 2
432-437
EN
The photoluminescence spectra and luminescence excitation spectra of pure microcrystalline and nano-sized ZnWO4 as well as the ZnxNi1−x WO4 solid solutions were studied using vacuum ultraviolet (VUV) synchrotron radiation. The samples were also characterized by x-ray powder diffraction. We found that: (i) the shape of the photoluminescence band at 2.5 eV, being due to radiative electron transitions within the [WO6]6− anions, becomes modulated by the optical absorption of Ni2+ ions in the ZnxNi1−x WO4 solid solutions; and (ii) no significant change in the excitation spectra of Zn0.9Ni0.1WO4 is observed compared to pure ZnWO4. At the same time, a shift of the excitonic bands to smaller energies and a set of peaks, attributed to the one-electron transitions from the top of the valence band to quasi-localized states, were observed in the excitation spectrum of nano-sized ZnWO4.
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