Results 241 to 250 of about 32,117 (298)

DFT Calculations for Some Perovskites and Their Solid Solutions

physica status solidi (b), 2021
Herein, ab initio calculations of the electron density of states (DOS) of sodium‐bismuth titanate , potassium‐bismuth titanate , lead titanate and some of their solid solutions are presented. The DOS is calculated and compared with available data, respectively. For all compositions, an energy gap of about 1.6 eV is obtained.
Monika Karpierz, Dawid M. Nalecz, Jan Suchanicz, Jacek Gatlik   +3 more
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Special quasirandom structures for perovskite solid solutions

Journal of Physics: Condensed Matter, 2016
Special quasirandom structures (SQS) are presently generated for disordered (A'1-x [Formula: see text] x )BX3 and A(B'1-x [Formula: see text] x )X3 perovskite solid solutions, with x  =  1/2 as well as 1/3 and 2/3. These SQS configurations are obtained by imposing that the so-called Cowley parameters are as close to zero as possible for the three ...
Zhijun, Jiang, Yousra, Nahas, Bin, Xu, Sergey, Prosandeev, Dawei, Wang, Laurent, Bellaiche   +5 more
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Synthesis of solid solutions of perovskites

Glass and Ceramics, 1985
The authors carry out thermographic studies, using a derivatograph, in order to understand the nature of the processes taking place during the synthesis of solid solutions of perovskites. Based on the detailed studies on the phase transformations occurring in the charges of the PSN-PMN solid solutions and on the selection of the optimum conditions for ...
M. Ya. Dambekalne, M. K. Antonova, I. T. Perro, A. V. Plaude   +3 more
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Quantum chemical modelling of perovskite solid solutions

Journal of Physics: Condensed Matter, 2000
In line with our previous study (Eglitis R I et al 1998 J. Phys.: Condens. Matter 10 6271) for a single Nb impurity and Nb clusters in KTaO3 we present here the results of calculations for a series of perovskite KNbx Ta 1−x O3 (KTN) solid solutions (x = 0, 0.125, 0.25, 0.75, and 1).
R I Eglitis, E A Kotomin, G Borstel
openaire   +1 more source

Radiation defects in complex perovskite solid solutions

Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 2014
Abstract First principles density functional theory (DFT) based modeling is performed to explore formation energies of a series of point cation and oxygen defects, Frenkel and Schottky disorder, as well as structural disorder in Ba1−xSrxCo1−yFeyO3−δ (BSCF) perovskite solid solutions.
Kuklja, M., Kotomin, E., Sharia, O., Mastrikov, Y., Maier, J.   +4 more
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Raman spectroscopy of CaTiO3-based perovskite solid solutions

Journal of Materials Research, 2004
Perovskite-structured solid solutions intended for use as microwave dielectric resonators were studied by Raman spectroscopy. Two distinct categories were investigated: (i) simple perovskite–simple perovskite solid solutions, that is, CaTiO3–SrTiO3 (CTST), CaTiO3–CaZrO3 (CTCZ), CaTiO3–NdAlO3 (CTNA), and CaTiO3–LaGaO3 (CTLG); and (ii) simple perovskite ...
H. Zheng, I.M. Reaney, G.D.C. Csete de Györgyfalva, R. Ubic, J. Yarwood, M.P. Seabra, V.M. Ferreira   +6 more
openaire   +1 more source

Band-gap nonlinearity in perovskite structured solid solutions

Journal of Applied Physics, 2010
Compositional effects on optical band-gap energy using end members of ABO3 perovskites have been investigated through an optical absorption with a UV-spectroscopy. Three examples are selected, namely, BaTiO3–CaTiO3, BaTiO3–BaZrO3, and SrTiO3–BaZrO3 solid solutions.
Soonil Lee, Roni D. Levi, Weiguo Qu, Sung Chan Lee, Clive A. Randall   +4 more
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Kinetics of phase transitions in solid solutions of ferroelectric perovskites

Physical Review B, 1995
The dynamics of interphase boundaries at first-order phase transitions in ferroelectric solid solutions are considered. The width and velocity of the interphase boundary as functions of concentration are calculated for the ferroelectric perovskite solid solutions K(Ta,Nb)${\mathrm{O}}_{3}$ (KTN) and Pb (Zr,Ti)${\mathrm{O}}_{3}$ (PZT), which are taken ...
, Gordon, , Dorfman
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CO oxidation and methane combustion on LaAl1−xFexO3 perovskite solid solutions

Applied Catalysis B: Environmental, 2002
Catalytic CO oxidation and CH4 combustion were studied over LaAl1-xFexO3 (with x between 0 and 1) perovskites prepared by citrate method and calcined at 1073 K. The catalysts were characterised by X-ray diffraction (XRD), diffuse reflectance spectroscopy (DRS), and magnetic susceptibility.
P Ciambelli, S Cimino, G Lasorella, L Lisi, S De Rossi, M Faticanti, G Minelli, P Porta   +7 more
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