{"title":"Computer Simulation of Rare-Earth Molybdate Crystals of the R5Mo3O16 Family: I. Diffusion and Microscopy of Ion Transport in Nd5Mo3O16+δ (0 ≤ δ ≤ 0.7)","authors":"A. K. Ivanov-Schitz","doi":"10.1134/S1063774525601947","DOIUrl":"10.1134/S1063774525601947","url":null,"abstract":"<p>The ion transport in Nd<sub>5</sub>Mo<sub>3</sub>O<sub>16+δ</sub> (0 ≤ δ ≤ 0.7) crystals was studied using the molecular dynamics method. It was shown that ion transport is possible in the molybdates at elevated temperatures (<i>T</i> > 800 K), caused by the transport of different types of oxygen ions located in different crystallographic positions. Noticeable diffusion is observed in samples with deviations from the stoichiometric composition: at 1500 K, the highest values of the diffusion coefficients for crystals with δ = 0.7 are <i>D</i><sub>O</sub> ~ 1.4×10<sup>–6</sup> cm<sup>2</sup>/s. Ion transport involves both oxygen anions in the main positions of types O1 (to a smaller extent) and O2, as well as additional (superstoichiometric) oxygen anions of the O3 type. The hopping mechanism is described by “jumps” over distances from ~1.5 to ~2.5 Å. O2-type ions can move by ~4–5 Å for a simulation time of 400–600 ps, while O3-type ions undergo translational movement with jumps through several intermediate positions with a total displacement of ~6 Å.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"71 1","pages":"94 - 100"},"PeriodicalIF":0.5,"publicationDate":"2026-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147829823","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
P. V. Konarev, F. N. Chukhovskii, V. A. Grigorev, V. V. Volkov
{"title":"New Calculations and Comparative Analysis of Phase and Borrmann Contrast of Coulomb-Type Defect in Nonabsorbing Si(111) and Strongly Absorbing SiC-6H Single Crystals","authors":"P. V. Konarev, F. N. Chukhovskii, V. A. Grigorev, V. V. Volkov","doi":"10.1134/S1063774525601704","DOIUrl":"10.1134/S1063774525601704","url":null,"abstract":"<p>A new difference scheme for the numerical solution of the Takagi–Taupin equations for a distorted crystal is proposed, applied to the method of X-ray diffraction tomography from a sample in the exact Bragg position. A criterion of accuracy of numerical solution of Takagi–Taupin equations is proposed. The results of numerical calculations of the contrast of 2D images of a Coulomb-type point defect in a non-absorbing Si(111) crystal, purely phase contrast, and Borrmann contrast of a 2D image in a strongly absorbing SiC-6H crystal are presented. It is shown that in the case of a strongly absorbing SiC-6H crystal a new difference scheme for the numerical solution of the Takagi–Taupin equations, in which the defect displacement field function is used in an exponential form, provides contrast calculation accuracy acceptable for the comparative parameter “calculation time–accuracy.”</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"71 1","pages":"1 - 6"},"PeriodicalIF":0.5,"publicationDate":"2026-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147829922","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
A. P. Dudka, T. G. Golovina, A. F. Konstantinova, A. V. Butashin, V. M. Kasimova, N. S. Kozlova, E. V. Zabelina
{"title":"Structure and Optical Properties of the Langasite Family Crystals (La1–xNdx)3Ta0.5–yGa5.5+yO14","authors":"A. P. Dudka, T. G. Golovina, A. F. Konstantinova, A. V. Butashin, V. M. Kasimova, N. S. Kozlova, E. V. Zabelina","doi":"10.1134/S1063774525601935","DOIUrl":"10.1134/S1063774525601935","url":null,"abstract":"<p>The structure and optical properties of a crystal of the langasite family (La<sub>1–<i>x</i></sub>Nd<sub><i>x</i></sub>)<sub>3</sub>Ta<sub>0.5–<i>y</i></sub>Ga<sub>5.5+<i>y</i></sub>O<sub>14</sub> were studied. An accurate X-ray diffraction study of this crystal was performed in the temperature range of 85–450 K at a resolution of 1.36 Å<sup>–1</sup>. The distribution of cations over mixed crystallographic positions was determined by the anomalous scattering method, the formula was set as (La<sub>0.863(9)</sub>Nd<sub>0.137(9)</sub>)<sub>3</sub>Ta<sub>0.483(4)</sub>Ga<sub>5.517(4)</sub>O<sub>14</sub>. The transmission and absorption spectra of the crystal were measured. The dispersion dependence of the rotation of the plane of polarization of light ρ<sub><i>z</i></sub> during light propagation in the optical axis direction at <i>T</i> = 295 K is calculated from the experimental transmission spectra. The changes in the Δρ<sub><i>z</i></sub> and Δ<i>n</i> values of ρ<sub><i>z</i></sub> and the refractive index <i>n</i><sub>o</sub> in the region of absorption bands in the wavelength range of 350–1000 nm were calculated using the Kramers–Kronig relations; the maximum values are found to be Δρ<sub><i>z</i></sub> ~ 3 deg/mm, Δ<i>n</i> ~ 0.6 × 10<sup>–4</sup>. The temperature dependences of the refractive indices and rotation of the plane of polarization of light in the directions parallel (ρ<sub><i>z</i></sub>) and perpendicular (ρ<sub><i>x</i></sub>) to the optical axis are calculated from the structural data. It is shown that the temperature evolution of the optical activity of crystals correlates with the experimentally detected anomalous expansion of the [Ta, Ga]O<sub>6</sub> octahedron, located at the origin of the unit cell. This expansion also manifests itself in the abnormal thermal expansion along the cell <i>c</i> axis, observed below 120 K.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"71 1","pages":"82 - 93"},"PeriodicalIF":0.5,"publicationDate":"2026-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147829920","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Ionic Conductivity of Concentrated Solid Solutions in PbF2–CdF2–RF3 Systems (R = Ho, Er)","authors":"N. I. Sorokin, I. I. Buchinskaya","doi":"10.1134/S1063774525601157","DOIUrl":"10.1134/S1063774525601157","url":null,"abstract":"<p>The impedance spectroscopy method was used to study single crystals of (Pb<sub>0.67</sub>Cd<sub>0.33</sub>)<sub>0.7</sub><i>R</i><sub>0.3</sub>F<sub>2.3</sub> solid solutions (<i>R</i> = Ho, Er) with a fluorite structure, the compositions of which correspond to special (saddle) points on the liquidus surface in PbF<sub>2</sub>−CdF<sub>2</sub>−<i>R</i>F<sub>3</sub> ternary systems. Electrophysical measurements of single crystals were performed in the temperature range from 550 to 750 K in the cooling mode. The ionic conductivity values extrapolated to a temperature of 500 K are 2.2 × 10<sup>−5</sup> and 2.6 × 10<sup>−5</sup> S/cm for compositions with <i>R</i> = Ho and Er, respectively. As compared with the isovalent solid solution Pb<sub>0.67</sub>Cd<sub>0.33</sub>F<sub>2</sub>, the ionic conductivity of concentrated ternary solid solutions (Pb<sub>0.67</sub>Cd<sub>0.33</sub>)<sub>0.7</sub><i>R</i><sub>0.3</sub>F<sub>2.3</sub> (<i>R</i> = Ho, Er) and the previously studied (Pb<sub>0.67</sub>Cd<sub>0.33</sub>)<sub>0.75</sub>Lu<sub>0.25</sub>F<sub>2.25</sub> decreases by ~3 orders of magnitude. A possible reason for the sharp decrease in the fluorine-ionic conductivity upon heterovalent substitution in Pb<sub>0.67</sub>Cd<sub>0.33</sub>F<sub>2</sub> is discussed.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"71 1","pages":"101 - 107"},"PeriodicalIF":0.5,"publicationDate":"2026-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147829921","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
L. A. Dadinova, M. V. Petoukhov, A. A. Mozhaev, V. A. Manuvera, V. N. Lazarev, G. S. Peters, E. V. Shtykova
{"title":"Structure of the Obligate Heterodimer of the IHF Protein in Solution and in the Crystal","authors":"L. A. Dadinova, M. V. Petoukhov, A. A. Mozhaev, V. A. Manuvera, V. N. Lazarev, G. S. Peters, E. V. Shtykova","doi":"10.1134/S106377452560173X","DOIUrl":"10.1134/S106377452560173X","url":null,"abstract":"<p>Bacterial chromosomes are tightly packed in the cells due to interactions with specific nucleoid-associated proteins. Among them, the IHF protein draws attention due to its presumed influence on intracellular crystallization processes, leading to bacterial resistance to drugs. The crystal structure of the IHF heterodimer is known only in complex with a short DNA fragment, whereas the structure of this heterodimer in solution has not yet been established due to its tendency to further oligomerize. In this study, the structural characteristics of the individual IHF heterodimer were determined for the first time under nearly physiological conditions by small-angle X-ray scattering. This structure was compared with the high-resolution crystal structure. These results are required to address pressing issues related to bacterial resistance.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"71 1","pages":"52 - 58"},"PeriodicalIF":0.5,"publicationDate":"2026-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147830006","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Synthesis and Characteristics of the Microstructure of (6A)TiO3 High-Entropy Titanate Ceramics with a Cubic Perovskite Structure","authors":"E. D. Politova, G. M. Kaleva, S. A. Ivanov","doi":"10.1134/S1063774525601984","DOIUrl":"10.1134/S1063774525601984","url":null,"abstract":"<p>One of the main problems in the development of high-entropy perovskites is finding the compositions providing its high phase stability in combination with the improved physicochemical properties. Ceramic samples of the new modified high-entropy (6<i>A</i>)TiO<sub>3</sub> compositions with six cations in the <i>A</i> site (<i>A</i> = Bi, La, Eu, Sm, Dy, Ba, Sr, Ca, Na, K, Li) of the perovskite structure have been obtained by the solid-state synthesis. The effect of the composition and synthesis mode on features of the crystal structure parameters and coherent scattering regions has been studied. The formation of the cubic phases with a perovskite structure in the synthesized samples has been established. The lattice parameters and coherent scattering region sizes (3.924‒3.990 Å and 540‒1540 Å, respectively) have been calculated.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"71 1","pages":"151 - 158"},"PeriodicalIF":0.5,"publicationDate":"2026-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147829882","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
A. S. Komolov, E. A. Dubov, A. A. Komolova, E. F. Lazneva
{"title":"Electronic States of the Conduction and Valence Bands of Ultrathin Copper Phthalocyanine Films on the Molybdenum Oxide Surface","authors":"A. S. Komolov, E. A. Dubov, A. A. Komolova, E. F. Lazneva","doi":"10.1134/S1063774525601832","DOIUrl":"10.1134/S1063774525601832","url":null,"abstract":"<p>The results of the study of the density of electronic states of the conduction and valence bands of copper phthalocyanine films on the MoO<sub>3</sub> surface are reported. The MoO<sub>3</sub> surface has been formed by magnetron sputtering and the organic film has been obtained by thermal vacuum deposition with a gradual increase in its thickness to 10 nm. The mutual energy positioning of the main maxima of the electron energy bands has been established by total current and ultraviolet photoelectron spectroscopy. It has been established from the measurement results that the electron work function of the MoO<sub>3</sub> substrate surface is relatively high (5.8 eV), while after deposition of the copper phthalocyanine film, the electron work function decreases to 5.2 eV.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"71 1","pages":"146 - 150"},"PeriodicalIF":0.5,"publicationDate":"2026-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147829949","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
V. V. Davydov, A. A. Sokolova, V. D. Andreeva, A. E. Kim
{"title":"Influence of Inhomogeneous Impact at Edges of Silicon Targets for Vidicons on Their Photoelectric Characteristics and Lattice Structure","authors":"V. V. Davydov, A. A. Sokolova, V. D. Andreeva, A. E. Kim","doi":"10.1134/S1063774525601662","DOIUrl":"10.1134/S1063774525601662","url":null,"abstract":"<p>During fabrication of silicon targets, defects are formed both on the surface and in its structure. Some defects are difficult to identify. Later, they manifest themselves only when the target is used in a vidicon. The structure of the substrate, antireflection coating, and surface of the photosensitive elements of targets was studied using X-ray diffractometry and optical microscopy. Substrate deformation, caused by uneven impact on the edges of the target when pressing it into a ring, was established. This deformation leads to occurrence of mechanical stress with an increase in the concentration of charge carrier generation centers. A significant violation of the [111] orientation in a Si layer deposited on the target substrate was revealed. A new result explaining the formation of white illumination in the images when checking the vidicon was obtained. A new technique for monitoring the detection of these defects was developed.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"71 1","pages":"73 - 81"},"PeriodicalIF":0.5,"publicationDate":"2026-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147829944","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Acoustic Waves in Piezomagnetoelectric Plates","authors":"A. N. Darinskii","doi":"10.1134/S106377452560200X","DOIUrl":"10.1134/S106377452560200X","url":null,"abstract":"<p>The propagation of acoustic waves in a plate made of a material with piezoelectric, piezomagnetic, and magnetoelectric effects is theoretically investigated. It is assumed that the material belongs to triclinic syngony, i.e., no simplifications due to crystallographic symmetry are used. Expressions for the impedance of such a plate are obtained, and its properties are established. Using the impedance properties, the general patterns of the acoustic spectrum of the plate are analyzed. Expressions for the bending wave velocity in a thin homogeneous and bilayer plate, as well as in a three-layer plate with the same outer layers, are derived.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"71 1","pages":"115 - 126"},"PeriodicalIF":0.5,"publicationDate":"2026-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147829946","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
M. N. Orlova, O. I. Rabinovich, S. V. Podgornaya, A. V. Panichkin
{"title":"InGaN Multicomponent Nanoheterostructure Optimization for Red Emission","authors":"M. N. Orlova, O. I. Rabinovich, S. V. Podgornaya, A. V. Panichkin","doi":"10.1134/S1063774525600103","DOIUrl":"10.1134/S1063774525600103","url":null,"abstract":"<p>InGaN multicomponent nanoheterostructure (MCNH) optimization for reaching red emission was carried out based on simulation in SimWindows software. Based on theoretical results it was detected that doping InGaN MCNH active region by Europium (3%) into barriers between multiply quantum wells in the active region InGaN red emission can be seen. InGaN (Eu) multicomponent nanoheterostructure were grown by MOCVD based on simulation results. Comparison of the theoretical data and the experimental data was performed.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"71 1","pages":"47 - 51"},"PeriodicalIF":0.5,"publicationDate":"2026-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147829960","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}