The nonempirical calculation of the cation ordering and lattice dynamics in the solid solutions of PbSc1/2Nb1/2O3 and PbSc1/2Ta1/2O3

2004 ◽  
Vol 1 (11) ◽  
pp. 3047-3051 ◽  
Author(s):  
V.I. Zinenko ◽  
S.N. Sofronova
Keyword(s):  
Solid Solutions ◽  
Lattice Dynamics ◽  
Nonempirical Calculation ◽  
Cation Ordering

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

2006 ◽  
Vol 115 ◽  
pp. 305-310
Author(s):  
V.I. Zinenko ◽  
S.N. Sofronova
Keyword(s):  
Solid Solutions ◽  
Ionic Crystal ◽  
Mean Field ◽  
Nonempirical Calculation ◽  
Cation Ordering ◽  
Effective Hamiltonian ◽  
The Monte Carlo Method ◽  
Ordered Phases ◽  
Phase Transition Temperatures ◽  
Crystal Model

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.

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

2004 ◽  
Vol 298 (1) ◽  
pp. 267-274 ◽  
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

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

2014 ◽  
Vol 56 (9) ◽  
pp. 1866-1871 ◽  
Author(s):  
P. Yu. Teslenko ◽  
A. G. Razumnaya ◽  
V. O. Ponomarenko ◽  
A. G. Rudskaya ◽  
A. V. Nazarenko ◽  
...  
Keyword(s):  
Solid Solutions ◽  
Lattice Dynamics

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

2013 ◽  
Vol 2013 ◽  
pp. 1-8 ◽  
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.

Lattice dynamics and specific heat of Al-Si and Al-Ge solid solutions

1994 ◽  
Vol 29 (3) ◽  
pp. 640-644 ◽  
Author(s):  
T. Soma ◽  
I. Kitabatake ◽  
H. M. Kagaya
Keyword(s):  
Specific Heat ◽  
Solid Solutions ◽  
Lattice Dynamics

scholarly journals Cation ordering, ferrimagnetism and ferroelectric relaxor behavior in Pb(Fe1−xScx)2∕3W1∕3O3 solid solutions

2019 ◽  
Vol 92 (8) ◽  
Author(s):  
Sergey A. Ivanov ◽  
Premysl Beran ◽  
Alexandr A. Bush ◽  
Tapati Sarkar ◽  
Samrand Shafeie ◽  
...  
Keyword(s):  
Solid Solutions ◽  
Cation Ordering ◽  
Relaxor Behavior ◽  
Ferroelectric Relaxor

scholarly journals Complex Band Structures and Lattice Dynamics of Bi2Te3‐Based Compounds and Solid Solutions

2019 ◽  
Vol 29 (28) ◽  
pp. 1900677 ◽  
Author(s):  
Teng Fang ◽  
Xin Li ◽  
Chaoliang Hu ◽  
Qi Zhang ◽  
Jiong Yang ◽  
...  
Keyword(s):  
Solid Solutions ◽  
Lattice Dynamics ◽  
Band Structures
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