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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zinenko V. I., Zamkova N. G.
Заглавие : Ab initio calculation of the ferroelectric phase transition in disordered and ordered PbSc0.5Ta0.5O3 and PbSc0.5Nd0.5O3 solid solutions with the use of a model Hamiltonian
Разночтения заглавия :авие SCOPUS: Ab initio calculation of the ferroelectric phase transition in disordered and ordered PbSc0.5Ta0.5O3 and PbSc 0.5Nd0.5O3 solid solutions with the use of a model Hamiltonian
Место публикации : J. Exp. Theor. Phys.: MAIK NAUKA/INTERPERIODICA/SPRINGER, 2008. - Vol. 106, Is. 3. - P542-549. - ISSN 1063-7761, DOI 10.1134/S1063776108030138
Примечания : Cited References: 17
Предметные рубрики: RELAXOR FERROELECTRICS
PEROVSKITES
BATIO3
PBTIO3
Ключевые слова (''Своб.индексиров.''): approximation theory--ferroelectric materials--hamiltonians--mathematical models--monte carlo methods--phase transitions--ferroelectric phase transition--gordon-kim model--local-mode approximation--solid solutions
Аннотация: To describe the ferroelectric phase transition in ordered and disordered PbSc0.5Ta0.5O3 (PST) and PbSc0.5Nd0.5O3 (PSN) solid solutions, a model Hamiltonian is written in the local-mode approximation, in which long-range dipole-dipole and short-range interactions of local modes are taken into account. The Hamiltonian parameters are determined from the set of energies of a series of distorted structures, calculated within the nonempirical generalized Gordon-Kim model. The statistical mechanics of the systems with a model Hamiltonian is investigated by the Monte Carlo method. It is revealed that PSN solid solutions undergo a transition to the ferroelectric rhombohedral phase through an intermediate phase, existing in a narrow temperature range. PST solid solutions undergo a ferroelectric phase transition directly from the paraelectric cubic to the ferroelectric rhombohedral phase.
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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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : ZAMKOVA N. G., ZINENKO V. I.
Заглавие : CALCULATION OF BX4 INTERACTION CONSTANTS IN K2SO4-TYPE CRYSTALS
Место публикации : Fiz. Tverd. Tela: MEZHDUNARODNAYA KNIGA, 1992. - Vol. 34, Is. 9. - P2735-2747. - ISSN 0367-3294
Примечания : Cited References: 29
Предметные рубрики: SUCCESSIVE PHASE-TRANSITIONS
K2COBR4
K2SEO4
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Zhandun V. S., Draganyuk O. N., Zamkova N. G.
Заглавие : Doping-induced changes in the electronic and magnetic properties of Mn- and Cr-based MAX phases
Коллективы : International Baltic Conference on Magnetism, Балтийский федеральный университет им. И. Канта
Место публикации : V International Baltic Conference on Magnetism. IBCM: Book of abstracts. - 2023. - P.17
Примечания : Cited References: 2. - РНФ № 23-22-10020
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zhandun V. S., Zamkova N. G., Zinenko V. I.
Заглавие : Effect of an Eu3+ impurity on the antiferrodistortion and ferroelectric instabilities in an EuTiO3 bulk crystal and thin films
Коллективы : Russian Foundation for Basic Research [12-02-00025-a], Russian Federation [NSh-924.2014.2]
Место публикации : J. Exp. Theor. Phys.: MAIK Nauka-Interperiodica / Springer, 2015. - Vol. 120, Is. 1. - P.103-109. - ISSN 1063, DOI 10.1134/S1063776115010070. - ISSN 10906509(eISSN)
Примечания : Cited References:21. - This work was supported by the Russian Foundation for Basic Research (project no. 12-02-00025-a) and the program Leading Scientific Schools of the President of the Russian Federation (project no. NSh-924.2014.2).
Предметные рубрики: PEROVSKITES
Аннотация: The existence of an antiferrodistortion transition in EuTiO3 is disputable, and this question needs to be answered. One of the possible causes is the presence of an Eu3+ impurity in a sample. A nonempirical polarizable ion model is used to study the effect of a trivalent Eu3+ ion impurity on the antiferrodistortion and ferroelectric instabilities of an EuTiO3 crystal in the bulk and the thin-film states. Lattice dynamics calculation shows that a bulk impurity-free EuTiO3 crystal has no unstable modes throughout the entire phase space volume. The addition of an Eu3+ impurity leads to a significant softening of the rotational mode, the distortion in which makes tetragonal phase I4/mcm (which is experimentally observed) energetically favorable. In going from the bulk crystal to the thin film, the vibration spectrum of the impurity-free film has unstable antiferrodistortion and rotational modes. The addition of an Eu3+ impurity enhances the antiferrodistortion instability, which fully or partly suppresses ferroelectricity.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zamkova N. G., Zinenko V. I., Shinkorenko A. S.
Заглавие : Effect of Ca 2+ ion substitution by the trivalent ions (Sc 3+, In 3+, La 3+, Bi 3+) on the ferroelectric instability in orthorhombic CaTiO3
Место публикации : Ferroelectrics: Special Issue: Professor Wolfgang Kleemann in honor of his 70th birthday: Taylor & Francis, 2012. - Vol. 426. - P.132-138. - ISSN 0015-0193, DOI 10.1080/00150193.2012.671657. - ISSN 1563-5112
Примечания : Cited References: 9. - This work was supported by the Russian Foundation for Basic Research (project no. 09-02-00067)
Ключевые слова (''Своб.индексиров.''): ferroelectric--polarization--lattice dynamics
Аннотация: Vibration frequencies of instable ferroelectric modes, as well as dependencies of crystal energy on ion's displacement amplitudes of these modes in doped compounds Ca1–x A x Ti1–x/4□ x /4O3 (space group Pbmn) with А–Sc3+, In3+, La3+, Bi3+ (□–vacancy) have been calculated in the framework of generalized nonparametric Gordon–Kim model. To compensate excessive positive charge the vacancies were considered to be at Ti4+ sites. Calculations were carried out in the «average» crystal approximation for the impurity concentration x = 0.25. For this purpose 40 atoms’ supercell sets with the different ordering of the heterovalent ions Ca2+ and impurity А3+ have been considered. Every type of impurity has been found to induce ferroelectric instability in doped compounds.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zamkova N. G., Zinenko V. I.
Заглавие : Effect of cation substitution on the lattice dynamics and ferroelectric instability of cubic BaTiO3 and BaZrO3 doped with Bi and La ions
Коллективы : Russian Foundation for Basic Research [07-02-00069]
Разночтения заглавия :авие SCOPUS: Effect of cation substitution on the lattice dynamics and ferroelectric instability of cubic BaTiO3 and BaZrO3 doped with Bi and la ions
Место публикации : Phys. Solid State: MAIK NAUKA/INTERPERIODICA/SPRINGER, 2009. - Vol. 51, Is. 5. - P973-981. - ISSN 1063-7834, DOI 10.1134/S1063783409050151
Примечания : Cited References: 11. - This work was supported by the Russian Foundation for Basic Research, project no. 07-02-00069.
Предметные рубрики: CERAMICS
Аннотация: The spectra of lattice vibration frequencies of solid solutions Ba1 - x Bi(2x/3)a-- Ti-x/3(Zr)O-3 and Ba1 - x La (x) Ti(Zr)(1 - x/4)a-- O-x/4(3) are calculated in terms of a generalized Gordon-Kim model with inclusion of the dipole and quadrupole polarizabilities. Over the entire concentration range, the calculated phonon spectra contain a ferroelectric soft mode. The effect of various interactions on the ferroelectric instability of these solid solutions is studied. It is shown that the character of ferroelectric instability is largely determined by the mechanism of charge compensation.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Sandalov I. S., Zamkova N. G., Zhandun V. S., Tarasov I. A., Varnakov S. N., Yakovlev I. A., Solovyov L. A., Ovchinnikov S. G.
Заглавие : Effect of electron correlations on the Fe3Si and α- FeSi2 band structure and optical properties
Коллективы : Russian Fund of Basic Research [14002-00186, 13-02-01265]; President of Russia Grants [2886.2014.2, 924.2014.2]
Место публикации : Phys. Rev. B: American Physical Society, 2015. - Vol. 92, Is. 20. - Ст.205129. - ISSN 1098-0121, DOI 10.1103/PhysRevB.92.205129. - ISSN 1550-235X(eISSN)
Примечания : Cited References:69. - The theoretical part of this work was supported by Russian Fund of Basic Research, Grant No. 14002-00186 and the President of Russia Grants No. 2886.2014.2 and No. 924.2014.2 for support of Leading Scientific School. The calculations were performed with the computer resources of NRC "Kurchatov Institute" (ui2.computing.kiae.ru). The experimental work was supported by Russian Fund of Basic Research, Grant No. 13-02-01265. I.S. thanks A. Ruban for useful discussion.
Предметные рубрики: DENSITY-FUNCTIONAL THEORY
TOTAL-ENERGY CALCULATIONS
AUGMENTED-WAVE METHOD
BASIS-SET
METALS
ABSORPTION
EMISSION
SURFACES
ALLOYS
LAYERS
Аннотация: We use the Vienna ab initio simulation package (vasp) for evaluation of the quasiparticle spectra and their spectral weights within Hedin's GW approximation (GWA) for Fe3Si and α-FeSi2 within the non-self-consistent one-shot approximation G0W0 and self-consistent scGWA with the vertex corrections in the particle-hole channel, taken in the form of two-point kernel. As input for G0W0, the band structure and wave functions evaluated within the generalized gradient corrected local-density approximation to density functional theory (GGA) have been used. The spectral weights of quasiparticles in these compounds deviate from unity everywhere and show nonmonotonic behavior in those parts of bands where the delocalized states contribute to their formation. The G0W0 and scGWA spectral weights are the same within 2%–5%. The scGWA shows a general tendency to return G0W0 bands to their GGA positions for the delocalized states, while in the flat bands it flattens even more. Variable angle spectroscopic ellipsometry measurements at T=296 K on grown single-crystalline ∼50-nm-thick films of Fe3Si on n-Si(111) wafer have been performed in the interval of energies ω∼(1.3–5) eV. The comparison of G0W0 and scGW theory with experimental real and imaginary parts of permittivity, refractive index, extinction and absorption coefficients, reflectivity, and electron energy loss function shows that both G0W0 and scGW qualitatively describe experiment correctly, the position of the low-energy peaks is described better by the scGW theory, however, its detailed structure is not observed in the experimental curves. We suggest that the angle-resolved photoemission spectroscopy experiments, which can reveal the fine details of the quasiparticle band structure and spectral weights, could help to understand (i) if the scGWA with this type of vertex correction is sufficiently good for description of these iron silicides and, possibly, (ii) why some features of calculated permittivity are not seen in optical experiments.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zamkova N. G., Zhandun V. S., Ovchinnikov S. G., Sandalov I. S.
Заглавие : Effect of local environment on moment formation in iron silicides
Место публикации : J. Alloys Compd.: Elsevier, 2017. - Vol. 695. - P.1213-1222. - ISSN 09258388 (ISSN), DOI 10.1016/j.jallcom.2016.10.248
Примечания : Cited References: 40. - This work was supported by the Grants of Russian Foundation for Basic Research № 14-02-00186, № 17-02-00161 and by the Grants of Russian Foundation for Basic Research and Government of Krasnoyarsk Territory № 16-42-243035, 16-42-242036. The authors would like to thank AS Shinkorenko for the technical support.
Ключевые слова (''Своб.индексиров.''): ab initio calculations--iron silicides--magnetic properties--multiorbital model--spin-crossover
Аннотация: he effect of local environment on the formation of magnetic moments on Fe atoms in iron silicides is studied by combination of ab initio and model calculations. The suggested model includes all Fe d- and Si p-orbitals, intra-atomic Coulomb interactions, inter-atomic Fe-Fe exchange and hopping of electrons to nearest and next nearest neighboring atoms. The parameters of the model are found from the requirement that self-consistent moments on atoms and density of states found from ab initio and model calculations within the Hartree-Fock approximation are close to each other as much as possible. Contrary to the commonly accepted statement that in the ordered Fe3Si and FexSi1−x alloys an increase of the Si concentration within nearest environment of Fe atoms results in a decrease of Fe magnetic moment we find that a crucial role in the formation of magnetic moments is played by the second coordination sphere of Fe atoms. Particularly, the Fe atoms have higher magnetic moments in amorphous films compared to the epitaxial ones due to decreasing the number of iron-atoms in the next nearest environment. Both our model and ab initio calculations confirm existence of known spin crossover with pressure and predict second crossover at higher pressure.
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10.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Zamkova N.G., Zhandun V.S., Zinenko V.I.
Заглавие : Effect of Sr2+ ion substitution by the triva- lent ions (Sc3+,In3+,La3+,Bi3+) on the ferroelectric instability in SrTi03
Коллективы : European Meeting on Ferroelectricity
Место публикации : 12th European Meeting on Ferroelectricity: Abstracts. - 2011. - Ст.1-4
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