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Lattice dynamics and ferroelectric instability in ordered and disordered PbSc1/2Ta1/2O3 and PbSc1/2Nb1/2O3 solid solutions / V. I. Zinenko [et al.] // J. Exp. Theor. Phys. - 2007. - Vol. 105, Is. 3. - P. 617-625, DOI 10.1134/S1063776107090191. - Cited References: 23 . - ISSN 1063-7761

РУБ Physics, Multidisciplinary
Рубрики:
RELAXOR FERROELECTRICS
   PHASE-TRANSITION
   LOCAL-STRUCTURE
   PB(SC1/2NB1/2)O-3
   PEROVSKITE
   CRYSTALS
Кл.слова (ненормированные):
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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Держатели документа:
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Div, Krasnoyarsk 660036, Russia
Russian Acad Sci, PN Lebedev Phys Inst, Moscow 119991, Russia
ИФ СО РАН
Kirensky Institute of Physics, Siberian Division, Russian Academy of Sciences, Krasnoyarsk 660036, Russian Federation
Lebedev Physical Institute, Russian Academy of Sciences, Moscow 119991, Russian Federation

Доп.точки доступа:
Zinenko, V. I.; Зиненко, Виктор Иванович; Zamkova, N. G.; Замкова, Наталья Геннадьевна; Maksimov, E. G.; Sofronova, S. N.; Софронова, Светлана Николаевна
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Maksimov, E. G.
Ab initio calculations of the physical properties of ionic crystals / E. G. Maksimov, V. I. Zinenko, N. G. Zamkova // Phys. Usp. - 2004. - Vol. 47, Is. 11. - P. 1075-1099, DOI 10.1070/PU2004v047n11ABEH001796. - Cited References: 90 . - ISSN 1063-7869

РУБ Physics, Multidisciplinary
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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Scopus
Держатели документа:
Russian Acad Sci, PN Lebedev Phys Inst, Moscow 119991, Russia
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Div, Krasnoyarsk 660036, Russia
ИФ СО РАН
P N Lebedev Physics Institute, Russian Academy of Sciences, Leninskii prosp. 53, 119991 Moscow, Russian Federation
L V Kirenskii Inst. of Phys., Siberian Division, Russian Academy of Sciences, Akademgorodok, 660036 Krasnoyarsk, Russian Federation

Доп.точки доступа:
Zinenko, V. I.; Зиненко, Виктор Иванович; Zamkova, N. G.; Замкова, Наталья Геннадьевна
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