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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zinenko V. I., Zamkova N. G., Maksimov E. G., Sofronova S. N.
Заглавие : Lattice dynamics and ferroelectric instability in ordered and disordered PbSc1/2Ta1/2O3 and PbSc1/2Nb1/2O3 solid solutions
Разночтения заглавия :авие SCOPUS: Lattice dynamics and ferroelectric instability in ordered and disordered PbSc1/2Ta1/2O3 and PbSc1/2Nb 1/2O3 solid solutions
Место публикации : J. Exp. Theor. Phys.: MAIK NAUKA/INTERPERIODICA/SPRINGER, 2007. - Vol. 105, Is. 3. - P617-625. - ISSN 1063-7761, DOI 10.1134/S1063776107090191
Примечания : Cited References: 23
Предметные рубрики: RELAXOR FERROELECTRICS
PHASE-TRANSITION
LOCAL-STRUCTURE
PB(SC1/2NB1/2)O-3
PEROVSKITE
CRYSTALS
Ключевые слова (''Своб.индексиров.''): dipole moment--lattice vibrations--negative ions--phonons--positive ions--solid solutions--dynamic born charges--ferroelectric instabilities--frequency spectra--gordon-kim models--oxygen anions--phonon spectra--ferroelectricity
Аннотация: The dynamic Born charges and the frequency spectra of lattice oscillations in the crystals of ordered and disordered PbSc1/2Ta1/2O3 (PST) and PbSc1/2Nb1/2O3 (PSN) solid solutions have been calculated within the framework of the generalized Gordon-Kim model with allowance for the dipole and quadrupole polarizabilities. The phonon spectra of both compounds contain ferroelectric soft modes. The influence of various interactions on the magnitude of dynamic charges and ferroelectric instability in PSN and PST solid solutions has been studied and it is shown that both these charges and the ferroelectric instability are determined by the competition between long-range dipole-dipole interactions and short-range dipole-charge interactions, the determining role played by the interaction of Nb (Ta) cations and oxygen anions in the Nb-O (Ta-O) bond direction.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Maksimov E. G., Zinenko V. I., Zamkova N. G.
Заглавие : Ab initio calculations of the physical properties of ionic crystals
Место публикации : Phys. Usp.: TURPION LTD, 2004. - Vol. 47, Is. 11. - P1075-1099. - ISSN 1063-7869, DOI 10.1070/PU2004v047n11ABEH001796
Примечания : Cited References: 90
Предметные рубрики: STRUCTURAL PHASE-TRANSITION
LOCAL-FIELD CORRECTIONS
INDUCED BREATHING MODEL
ZINC-BLENDE STRUCTURE
ELECTRON-GAS THEORY
LATTICE-DYNAMICS
MICROSCOPIC CALCULATIONS
MACROSCOPIC POLARIZATION
STATISTICAL-MECHANICS
1ST-PRINCIPLES THEORY
Аннотация: First-principles calculations of the physical properties of ionic crystals are reviewed. Two markedly different approaches within the framework of the density functional theory are described. In one of them, the electron spectrum and wave functions are treated within the standard band picture based on the solution of Kohn-Sham equations. In the second approach, the total electron density of a crystal is represented as a super-position of the densities of individual ions. The problem of determining the electric polarization of a crystal is discussed for each approach. It is shown that it is the use of Bloch functions rather than the physics of the phenomenon that complicates the solution of this problem within the Kohn-Sham framework. The deformable and polarizable ion model is described in detail, and its application to calculating many properties of ionic crystals, including the lattice dynamics and structural stability of crystal phases, is discussed.
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