The Nonempirical Calculation of the Cation Ordering and Lattice Dynamics in the Solid Solutions of PbSc1/2Nb1/2O3 and PbSc1/2Ta1/2O3

An effective Hamiltonian for the study of Sc–Nb(Ta) cation ordering in PbSc1/2Nb(Ta)1/2O3 solid solutions is worked out. To determine the parameters of the effective Hamiltonian, a nonempirical calculation is performed within an ionic-crystal model taking into account the deformation, dipole, and quadrupole polarizabilities of ions. The phase transition temperatures are calculated by the mean field, the cluster approximations, and the Monte-Carlo method. Within the same ionic-crystal model, we calculated the high-frequency permittivity, Born dynamic charges, and the phonon spectrum for completely disordered and ordered phases.

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Lattice dynamics of pure barium titanate and barium strontium titanate solid solutions

Journal of Physics C Solid State Physics ◽

10.1088/0022-3719/17/8/008 ◽

1984 ◽

Vol 17 (8) ◽

pp. 1329-1337 ◽

Cited By ~ 18

Author(s):

B Jannot ◽

C Escribe-Filippini ◽

J Bouillot

Keyword(s):

Barium Titanate ◽

Strontium Titanate ◽

Solid Solutions ◽

Barium Strontium Titanate ◽

Lattice Dynamics ◽

Barium Strontium

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Comparative Study of Cation Ordering Effects in Single Crystals of 1:1 and 1:2 Complex Perovskites Solid Solutions

Ferroelectrics ◽

10.1080/00150190490423660 ◽

2004 ◽

Vol 298 (1) ◽

pp. 267-274 ◽

Cited By ~ 12

Author(s):

I. P. Raevski ◽

S. A. Prosandeev ◽

S. M. Emelyanov ◽

V. G. Smotrakov ◽

V. V. Eremkin ◽

...

Keyword(s):

Comparative Study ◽

Single Crystals ◽

Solid Solutions ◽

Cation Ordering ◽

Ordering Effects ◽

Complex Perovskites

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Structure and lattice dynamics of solid solutions (1 − x)BiFeO3-xANbO3 (A = K, Na)

Physics of the Solid State ◽

10.1134/s1063783414090285 ◽

2014 ◽

Vol 56 (9) ◽

pp. 1866-1871 ◽

Cited By ~ 1

Author(s):

P. Yu. Teslenko ◽

A. G. Razumnaya ◽

V. O. Ponomarenko ◽

A. G. Rudskaya ◽

A. V. Nazarenko ◽

...

Keyword(s):

Solid Solutions ◽

Lattice Dynamics

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Solid Solutions of LiCo1−xNixO2 (x=0,0.1,…,0.9) Obtained via a Combustion Synthesis Route and Their Electrochemical Characteristics

ISRN Condensed Matter Physics ◽

10.1155/2013/568191 ◽

2013 ◽

Vol 2013 ◽

pp. 1-8 ◽

Cited By ~ 10

Author(s):

Kelimah Elong ◽

Norlida Kamarulzaman ◽

Roshidah Rusdi ◽

Nurhanna Badar ◽

Mohd Hilmi Jaafar

Keyword(s):

Solid Solutions ◽

Single Phase ◽

Cation Ordering ◽

Electrochemical Characteristics ◽

Hexagonal Crystal ◽

Voltage Range ◽

Voltage Plateau ◽

Combustion Route ◽

Charge Discharge ◽

Better Than

Pure, single-phase and layered LiCo1−xNixO2 materials with good cation ordering are not easy to synthesize. In this work, solid solutions of LiCo1−xNixO2 (x = 0, 0.1, …, 0.9) are synthesized using a self-propagating combustion route and characterized. All the materials are observed to be phase pure giving materials of hexagonal crystal system with R-3m space group. The RIR and R factor values of stoichiometries of LiCo1−xNixO2 (x = 0.1, 0.2, 0.3, 0.4, and 0.5) show good cation ordering. Their electrochemical properties are investigated by a series of charge-discharge cycling in the voltage range of 3.0 to 4.3 V. It is found that some of the stoichiometries exhibit specific capacities comparable or better than those of LiCoO2, but the voltage plateau is slightly more slopping than that for the LiCoO2 reference material.

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