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A novel method was proposed for the experimental investigation of wavefront distortion introduced to amplified radiation by pumped active elements in high-power laser amplifiers. The method is based on the simultaneous measurement of temperature distribution and the distribution of population density of the excited laser level in active elements. The underlying theory of the technique was presented; various factors affecting the accuracy of wavefront distortion determination were analyzed. The method was tested to study the wavefront distortion and the depolarization of radiation introduced by the Yb:YAG active element of a cryogenically cooled laser amplifier with high-power diode pumping. The focal length of the thermal lens was 0.40 ± 0.03 and 0.47 ± 0.05 m for the horizontal and vertical planes, respectively. The focal length of the electron lens was two orders of magnitude larger. The maximum value of losses induced by depolarization was 8.5%.

Laser processing is an effective post-treatment method for modifying the structure and improving the properties of cold-sprayed coatings. In the present work, the possibility of fabricating a hard and wear-resistant Ti-based cermet coating by cold spray followed by laser remelting was studied. A mixture of titanium and chromium carbide powders in a ratio of 60/40 wt.% was deposited by cold spray onto a titanium alloy substrate, which ensured the formation of a composite coating with a residual chromium carbide content of about 12–13 wt.%. The optimal values of laser beam power (2 kW) and scanning speed (75 mm/s) leading to the qualitative fusion of the coating with the substrate with minimal porosity and absence of defects were revealed. The microstructure and phase composition of as-sprayed and remelted coatings were examined with SEM, EDS and XRD analysis. It was shown that the phase composition of the as-sprayed coating did not change compared to the feedstock mixture, while the remelted coating was transformed into a β-Ti(Cr) solid solution with uniformly distributed nonstoichiometric TiCx particles. Due to the change in microstructure and phase composition, the remelted coating was characterized by an attractive combination of higher microhardness (437 HV0.1) and lower specific wear rate (0.25 × 10−3 mm3/N × m) under dry sliding wear conditions compared to the as-sprayed coating and substrate. Laser remelting of the coating resulted in a change in the dominant wear mechanism from oxidative–abrasive to oxidative–adhesive with delamination.

The Raman scattering, infrared absorption, and reflection spectra of hexagonal non-centrosymmetric BaZnBO3F and BaAlBO3F2 and centrosymmetric BaZn3BO3F2 and BaZnCO3F2 are calculated using the standard procedures of the CRYSTAL package with the basis of localized orbitals and the B3LYP hybrid functional within the framework of the Hartree-Fock conjugate perturbation method. It is shown that the layered structure of crystals manifests itself in the spectra of vibrational modes polarized along and perpendicular to the c axis with wavenumbers for the lattice region formed by displacements of atoms in [BaF]∞ and [MAO3]∞ (M: Zn, Al; A: B, C) layers, for molecular deformation outside and in the plane of anions BO3 and CO3. The quantitative and qualitative composition of the spectra is determined by the symmetry of the crystal lattice.

The vacancy generation dynamics in doped semiconductor heterostructures with quantum dots (QD) formed in the cationic and anionic sublattices of AlAs is studied. We demonstrate experimentally that the vacancy-mediated high temperature diffusion is enhanced (suppressed) in n- and p-doped heterostructures with QDs formed in the cationic sublattice, while the opposite behavior occurs in the heterostructures with QDs formed in the anionic sublattice. A model describing the doping effect on the vacancy generation dynamics is developed. The effect of nonuniform charge carrier spatial distribution arisen in heterostructures at high temperatures on the vacancy generation and diffusion is revealed.

The work is aimed at the investigation of the influence of nonlinear active ions concentration profiles in Yb:YAG laser elements on temperature distribution and wavefront distortions during amplification using sub-kilowatt level diode pumping. A mathematical model is presented for the theoretical study of the amplification process in crystals with cubic crystal system. A detailed comparison of Yb:YAG active elements with the same thickness and absorbed pumping power, but with various concentration profiles of Yb3+, ions is carried out. It is shown that the use of active elements with an increasing dopant concentration in the pump beam direction allows one to optimize the temperature profile inside the active element and, thus, reduce the thermal-induced wavefront distortions of the amplified radiation. Modeling is carried out for the experimentally grown crystal with linear concentration gradient profile. It is shown that the linear doping profile with a gradient of 0.65 at.%/mm allows increasing the small-signal gain up to 10% and decreasing the thermal-induced wavefront distortions by ~15%.

The oxidation reactions of BaLaCuS3 in the artificial air atmosphere were studied at different heating rates in the temperature range of 50–1200 °C. The oxidation stages were determined by DSC-TG, XRD and IR–vis methods. The kinetic characteristics of the proceeding reactions were obtained with the use of the Kissinger model in a linearized form. Compound BaLaCuS3 was stable in the air up to 280 °C. Upon further heating up to 1200 °C, this complex sulfide underwent three main oxidation stages. The first stage is the formation of BaSO4 and CuLaS2. The second stage is the oxidation of CuLaS2 to La2O2SO4 and copper oxides. The third stage is the destruction of La2O2SO4. The final result of the high-temperature treatment in the artificial air atmosphere was a mixture of barium sulfate, copper (II) oxide and La2CuO4. The mechanism and stages of BaLaCuS3 oxidation and further interactions of the components were discussed.

Among cardiovascular diseases, chronic obliterating lesions of the arteries of lower extremities, which are one of the important problems of modern healthcare, are distinguished. In most cases, the cause of damage to the arteries of lower extremities is atherosclerosis. The most severe form is chronic ischemia, characterized by pain at rest and ischemic ulcers, ultimately increasing the risk of limb loss and cardiovascular mortality. Therefore, patients with critical limb ischemia need limb revascularization. Percutaneous transluminal balloon angioplasty is one of the least invasive and safe approaches, with advantages for patients with comorbidities. However, after this procedure, restenosis is still possible. Early detection of changes in the composition of some molecules as markers of restenosis will help screen patients at the risk of restenosis, as well as find ways to apply efforts for further directions of inhibition of this process. The purpose of this review is to provide the most important and up-to-date information on the mechanisms of restenosis development, as well as possible predictors of their occurrence. The information collected in this publication may be useful in predicting outcomes after surgical treatment and will also find new ways for the target implication to the mechanisms of development of restenosis and atherosclerosis.

Heavy-metal contaminants are one of the most relevant problems of contemporary agriculture. High toxicity and the ability to accumulate in soils and crops pose a serious threat to food security. To solve this problem, it is necessary to accelerate the pace of restoration of disturbed agricultural lands. Bioremediation is an effective treatment for agricultural soil pollution. It relies on the ability of microorganisms to remove pollutants. The purpose of this study is to create a consortium based on microorganisms isolated from technogenic sites for further development in the field of soil restoration in agriculture. In the study, promising strains that can remove heavy metals from experimental media were selected: Pantoea sp., Achromobacter denitrificans, Klebsiella oxytoca, Rhizobium radiobacter, and Pseudomonas fluorescens. On their basis, consortiums were compiled, which were investigated for the ability to remove heavy metals from nutrient media, as well as to produce phytohormones. The most effective was Consortium D, which included Achromobacter denitrificans, Klebsiella oxytoca, and Rhizobium radiobacter in a ratio of 1:1:2, respectively. The ability of this consortium to produce indole-3-acetic acid and indole-3-butyric acid was 18.03 μg/L and 2.02 μg/L, respectively; the absorption capacity for heavy metals from the experimental media was Cd (56.39 mg/L), Hg (58.03 mg/L), As (61.17 mg/L), Pb (91.13 mg/L), and Ni (98.22 mg/L). Consortium D has also been found to be effective in conditions of mixed heavy-metal contamination. Due to the fact that the further use of the consortium will be focused on the soil of agricultural land cleanup, its ability to intensify the process of phytoremediation has been studied. The combined use of Trifolium pratense L. and the developed consortium ensured the removal of about 32% Pb, 15% As, 13% Hg, 31% Ni, and 25% Cd from the soil. Further research will be aimed at developing a biological product to improve the efficiency of remediation of lands withdrawn from agricultural use.

In this work, the formation, structural properties, and energy spectrum of novel self-assembled GaSb/AlP quantum dots (SAQDs) were studied by experimental methods. The growth conditions for the SAQDs’ formation by molecular beam epitaxy on both matched GaP and artificial GaP/Si substrates were determined. An almost complete plastic relaxation of the elastic strain in SAQDs was reached. The strain relaxation in the SAQDs on the GaP/Si substrates does not lead to a reduction in the SAQDs luminescence efficiency, while the introduction of dislocations into SAQDs on the GaP substrates induced a strong quenching of SAQDs luminescence. Probably, this difference is caused by the introduction of Lomer 90°-dislocations without uncompensated atomic bonds in GaP/Si-based SAQDs, while threading 60°-dislocations are introduced into GaP-based SAQDs. It was shown that GaP/Si-based SAQDs have an energy spectrum of type II with an indirect bandgap and the ground electronic state belonging to the X-valley of the AlP conduction band. The hole localization energy in these SAQDs was estimated equal to 1.65–1.70 eV. This fact allows us to predict the charge storage time in the SAQDs to be as long as >>10 years, and it makes GaSb/AlP SAQDs promising objects for creating universal memory cells.

Among the known synthesis procedures and reagents for unsupported Ni–Mo–W catalysts, there is no consensus about optimal preparation conditions of their precursors. In the present work, Ni–Mo–W precursors were prepared via three preparation techniques—hydrothermal synthesis, precipitation method and spray drying—after the synthesis of complex compounds in solution. Ni–Mo–W precursors were studied by the XRD analysis, SEM methods, Raman and UV-vis spectroscopies and XPS measurements and used for the hydrotreatment of straight-run gasoil. Precursors prepared by hydrothermal synthesis contain particles with stacked plate shapes, while other methods provide spherical particles. The formation of different amounts of individual molybdates, tungstates or mixed phases such as W1−xMoxO3 possibly doped by Ni was detected. The precipitation technique results in the formation of spheres, with W located at the center and is unavailable for catalysis. The catalytic activity increased when all active metals are available for the feedstock, and a more mixed phase containing Ni, Mo and W is formed. This mixed phase is realized when the synthesis of the Ni–Mo–W precursors is carried out in solution followed by spray drying. The resulting catalyst has 1.2–4 times higher activity than catalysts prepared by other methods.

The effect of thermally generated equilibrium carrier distribution on the vacancy generation, recombination, and mobility in a semiconductor heterostructure with an undoped quantum well is studied. A different rate of thermally generated equilibrium carriers in layers with different band gaps at annealing temperatures forms a charge-carrier density gradient along a heterostructure. The nonuniform spatial distribution of charged vacancy concentration that appears as a result of strong dependence in the vacancy formation rate on the local charge-carrier density is revealed. A model of vacancy-mediated diffusion at high temperatures typical for post-growth annealing that takes into account this effect and dynamics of nonequilibrium vacancy concentration is developed. The change of atomic diffusivity rate in time that follows on the of spatial vacancy distribution dynamics in a model heterostructure with quantum wells during a high-temperature annealing at fixed temperatures is demonstrated by computational modeling.

The use of low-temperature (LT) GaAs layers as dislocation filters in GaAs/Si heterostructures (HSs) was investigated in this study. The effects of intermediate LT-GaAs layers and of the post-growth and cyclic in situ annealing on the structural properties of GaAs/LT-GaAs/GaAs/Si(001) HSs were studied. It was found that the introduction of LT-GaAs layers, in combination with post-growth cyclic annealing, reduced the threading dislocation density down to 5 × 106 cm−2, the root-mean-square roughness of the GaAs surface down to 1.1 nm, and the concentration of non-radiative recombination centers in the near-surface GaAs/Si regions down to the homoepitaxial GaAs level. Possible reasons for the improvement in the quality of near-surface GaAs layers are discussed. On the one hand, the presence of elastic deformations in the GaAs/LT-GaAs system led to dislocation line bending. On the other hand, gallium vacancies, formed in the LT-GaAs layers, diffused into the overlying GaAs layers and led to an increase in the dislocation glide rate. It was demonstrated that the GaAs/Si HSs obtained with these techniques are suitable for growing high-quality light-emitting HSs with self-assembled quantum dots.

In this study, the variants of structures are considered for fission fragments of the 235U nucleus caused by thermal neutrons, depending on differences in the initial configuration of proton, neutron and alpha particle compositions, according to a symmetrical model developed for the atomic nucleus. The proposed model is based on the principles of spatial symmetry and the analysis of the binding energy of the nucleus, taking into account the quark structure of nucleons. For the first time, the number of alpha particles in the composition of the 235U nucleus is considered to be 44 and the total number of connections between nucleons is 292. The work compares the binding energy of fragments of the atomic nucleus 235U, which have the same number of protons and neutrons in their composition, but a different number of alpha particles. The results obtained are the basis for an experimental study on the energy characteristics of various fission options of the 235U+n reaction, which is of interest for improving the efficiency of nuclear power sources.

Non-volatile memories based on the flash architecture with self-assembled III–V quantum dots (SAQDs) used as a floating gate are one of the prospective directions for universal memories. The central goal of this field is the search for a novel SAQD with hole localization energy (Eloc) sufficient for a long charge storage (10 years). In the present work, the hole states’ energy spectrum in novel InGaSb/AlP SAQDs was analyzed theoretically with a focus on its possible application in non-volatile memories. Material intermixing and formation of strained SAQDs from a GaxAl1−xSbyP1−y, InxAl1−xSbyP1−y or an InxGa1−xSbyP1−y alloy were taken into account. Critical sizes of SAQDs, with respect to the introduction of misfit dislocation as a function of alloy composition, were estimated using the force-balancing model. A variation in SAQDs’ composition together with dot sizes allowed us to find that the optimal configuration for the non-volatile memory application is GaSbP/AlP SAQDs with the 0.55–0.65 Sb fraction and a height of 4–4.5 nm, providing the Eloc value of 1.35–1.50 eV. Additionally, the hole energy spectra in unstrained InSb/AlP and GaSb/AlP SAQDs were calculated. Eloc values up to 1.65–1.70 eV were predicted, and that makes unstrained InGaSb/AlP SAQDs a prospective object for the non-volatile memory application.

Currently, laser systems based on active elements doped with Yb3+ with simultaneously high pulse repetition rates and high peak power are in demand for many applications. High thermal load of active elements is the primary limiting factor for average power scaling. Experimental investigation of temperature distribution in active elements is of particular importance for estimation of cooling efficiency and for thermal processes’ monitoring. In the present work, the method of dynamic laser thermometry is proposed for temperature distribution investigation within cryogenically cooled Yb3+-doped active elements. The method is based on the dependence of the Yb3+ ion absorption cross-section on temperature at a wavelength of 1030 nm. The method was tested to study the 2D temperature map of the Yb:YAG active element of the high-power, diode-pumped, cryogenically cooled laser amplifier. The best measurement accuracy ±3 K is achieved at the maximal temperature 176 K. The results of numerical simulation are in good agreement with the experimental data. On the basis of the investigation, the quality of the cooling system is evaluated. The advantages and other possible applications of the method are discussed.

Optical quality cm-sized LiInSe2 crystals were grown using the Bridgman–Stockbarger method, starting from pure element reagents, under the conditions of a low temperature gradient of 5–6 degrees/cm and a slight melt overheating. The phase purity of the grown crystal was verified by the powder XRD analysis. The thermophysical characteristics of LiInSe2 were determined by the XRD measurements in the temperature range of 303–703 K and strong anisotropy of the thermal expansion coefficients was established. The following values of thermal expansion coefficients were determined in LiInSe2: αa = 8.1 (1), αb = 16.1 (2) and αc = 5.64 (6) MK−1. The electronic structure of LiInSe2 was measured by X-ray photoelectron spectroscopy. The band structure of LiInSe2 was calculated by ab initio methods.

Praseodymium sulfate was obtained by the precipitation method and the crystal structure was determined by Rietveld analysis. Pr2(SO4)3 is crystallized in the monoclinic structure, space group C2/c, with cell parameters a = 21.6052 (4), b = 6.7237 (1) and c = 6.9777 (1) Å, β = 107.9148 (7)°, Z = 4, V = 964.48 (3) Å3 (T = 150 °C). The thermal expansion of Pr2(SO4)3 is strongly anisotropic. As was obtained by XRD measurements, all cell parameters are increased on heating. However, due to a strong increase of the monoclinic angle β, there is a direction of negative thermal expansion. In the argon atmosphere, Pr2(SO4)3 is stable in the temperature range of T = 30–870 °C. The kinetics of the thermal decomposition process of praseodymium sulfate octahydrate Pr2(SO4)3·8H2O was studied as well. The vibrational properties of Pr2(SO4)3 were examined by Raman and Fourier-transform infrared absorption spectroscopy methods. The band gap structure of Pr2(SO4)3 was evaluated by ab initio calculations, and it was found that the valence band top is dominated by the p electrons of oxygen ions, while the conduction band bottom is formed by the d electrons of Pr3+ ions. The exact position of ZPL is determined via PL and PLE spectra at 77 K to be at 481 nm, and that enabled a correct assignment of luminescent bands. The maximum luminescent band in Pr2(SO4)3 belongs to the 3P0 → 3F2 transition at 640 nm.

The time dynamics of nonequilibrium charge carrier relaxation processes in SI GaAs:EL2 (semi-insulating gallium arsenide compensated with EL2 centers) and HR GaAs:Cr (high-resistive gallium arsenide compensated with chromium) were studied by the optical pump–terahertz probe technique. Charge carrier lifetimes and contributions from various recombination mechanisms were determined at different injection levels using the model, which takes into account the influence of surface and volume Shockley–Read–Hall (SRH) recombination, interband radiative transitions and interband and trap-assisted Auger recombination. It was found that, in most cases for HR GaAs:Cr and SI GaAs:EL2, Auger recombination mechanisms make the largest contribution to the recombination rate of nonequilibrium charge carriers at injection levels above ~(0.5–3)·1018 cm−3, typical of pump–probe experiments. At a lower photogenerated charge carrier concentration, the SRH recombination prevails. The derived charge carrier lifetimes, due to the SRH recombination, are approximately 1.5 and 25 ns in HR GaAs:Cr and SI GaAs:EL2, respectively. These values are closer to but still lower than the values determined by photoluminescence decay or charge collection efficiency measurements at low injection levels. The obtained results indicate the importance of a proper experimental data analysis when applying terahertz time-resolved spectroscopy to the determination of charge carrier lifetimes in semiconductor crystals intended for the fabrication of devices working at lower injection levels than those at measurements by the optical pump–terahertz probe technique. It was found that the charge carrier lifetime in HR GaAs:Cr is lower than that in SI GaAs:EL2 at injection levels > 1016 cm−3.

EuLnCuSe3 (Ln = Nd, Sm, Gd, Er), due to their complex composition, should be considered new materials with the ability to purposefully change the properties. Samples of the EuLnCuSe3 were prepared using Cu, rare earth metal, Se (99.99%) by the ampoule method. The samples were obtained by the crystallization from a melt and annealed at temperatures 1073 and 1273 K. The EuErCuSe3 crystal structure was established using the single-crystal particle. EuErCuSe3 crystallizes in the orthorhombic system, space group Cmcm, KCuZrS3 structure type, with cell parameters a = 4.0555 (3), b = 13.3570 (9), and c = 10.4602 (7) Å, V = 566.62 (6) Å3. In structure EuErCuSe3, erbium ions are coordinated by selenium ions in the octahedral polyhedron, copper ions are in the tetrahedral coordination, europium ions are between copper and erbium polyhedra layers and are coordinated by selenium ions as two-cap trigonal prisms. The optical band gap is 1.79 eV. At 4.7 K, a transition from the ferrimagnetic state to the paramagnetic state was detected in EuErCuSe3. At 85 and 293 K, the compound is in a paramagnetic state. According to XRPD data, EuLnCuSe3 (Ln = Nd, Sm, Gd) compounds have a Pnma orthorhombic space group of the Eu2CuS3 structure type. For EuSmCuSe3, a = 10.75704 (15) Å, b = 4.11120 (5) Å, c = 13.37778 (22) Å. In the series of EuLnCuSe3 compounds, the optical band gap increases 1.58 eV (Nd), 1.58 eV (Sm), 1.72 eV (Gd), 1.79 eV (Er), the microhardness of the 205 (Nd), 210 (Sm), 225 (Gd) 235 ± 4 HV (Er) phases increases, and the thermal stability of the phases increases significantly. According to the measurement data of differential scanning calorimetry, the EuNdCuSe3 decomposes, according to the solid-phase reaction T = 1296 K, ΔH = 8.2 ± 0.8 kJ/mol. EuSmCuSe3 melts incongruently T = 1449 K, ΔH = 18.8 ± 1.9 kJ/mol. For the EuGdCuSe3, two (Tα↔β = 1494 K, ΔHα↔β = 14.8 kJ/mol, Tβ↔γ = 1530 K, ΔHβ↔γ = 4.8 kJ/mol) and for EuErCuSe3 three polymorphic transitions (Tα↔β = 1561 K, ΔHα↔β = 30.3 kJ/mol, Tβ↔γ = 1579 K, ΔHβ↔γ = 4.4 kJ/mol, and Tγ↔δ = 1600 K, ΔHγ↔δ = 10.1 kJ/mol). The compounds melt incongruently at the temperature of 1588 K, ΔHmelt = 17.9 ± 1.8 kJ/mol and 1664 K, ΔHmelt = 25.6 ± 2.5 kJ/mol, respectively. Incongruent melting of the phases proceeds with the formation of a solid solution of EuSe and a liquid phase.

Crystalline hydrate of double cesium europium sulfate [CsEu(H2O)3(SO4)2]·H2O was synthesized by the crystallization from an aqueous solution containing equimolar amounts of 1Cs+:1Eu3+:2SO42− ions. Anhydrous salt CsEu(SO4)2 was formed as a result of the thermal dehydration of the crystallohydrate. The unusual effects observed during the thermal dehydration were attributed to the specific coordination of water molecules in the [CsEu(H2O)3(SO4)2]·H2O structure. The crystal structure of [CsEu(H2O)3(SO4)2]·H2O was determined by a single crystal X-ray diffraction analysis, and the crystal structure of CsEu(SO4)2 was obtained by the Rietveld method. [CsEu(H2O)3(SO4)2]·H2O crystallizes in the monoclinic system, space group P21/c (a = 6.5574(1) Å, b = 19.0733(3) Å, c = 8.8364(2) Å, β = 93.931(1)°, V = 1102.58(3) Å3). The anhydrous sulfate CsEu(SO4)2 formed as a result of the thermal destruction crystallizes in the monoclinic system, space group C2/c (a = 14.327(1) Å, b = 5.3838(4) Å, c = 9.5104(6) Å, β = 101.979(3) °, V = 717.58(9) Å3). The vibration properties of the compounds are fully consistent with the structural models and are mainly determined by the deformation of non-rigid structural elements, such as H2O and SO42−. As shown by the diffused reflection spectra measurements and DFT calculations, the structural transformation from [CsEu(H2O)3(SO4)2]·H2O to CsEu(SO4)2 induced a significant band gap reduction. A noticeable difference of the luminescence spectra between cesium europium sulfate and cesium europium sulfate hydrate is detected and explained by the variation of the extent of local symmetry violation at the crystallographic sites occupied by Eu3+ ions, namely, by the increase in inversion asymmetry in [CsEu(H2O)3(SO4)2]·H2O and the increase in mirror asymmetry in CsEu(SO4)2. The chemical shift of the 5D0 energy level in cesium europium sulfate hydrate, with respect to cesium europium sulfate, is associated with the presence of H2O molecules in the vicinity of Eu3+ ion.

Using the density functional theory with the hybrid functional B3LYP and the basis of localized orbitals of the CRYSTAL17 program code, the dependences of the wavenumbers of normal long-wave ν vibrations on the P(GPa) pressure ν(cm−1) = ν0 + (dv/dP)·P + (d2v/dP2)·P and structural parameters R(Å) (R: a, b, c, RM-O, RC-O): ν(cm−1) = ν0 + (dv/dR) − (R − R0) were calculated. Calculations were made for crystals with the structure of calcite (MgCO3, ZnCO3, CdCO3), dolomite (CaMg(CO3)2, CdMg(CO3)2, CaZn(CO3)2) and aragonite (SrCO3, BaCO3, PbCO3). A comparison with the experimental data showed that the derivatives can be used to determine the P pressures, a, b, c lattice constants and the RM-O metal-oxygen, and the RC-O carbon-oxygen interatomic distances from the known Δν shifts. It was found that, with the increasing pressure, the lattice constants and distances R decrease, and the wavenumbers increase with velocities the more, the higher the ν0 is. The exceptions were individual low-frequency lattice modes and out-of-plane vibrations of the v2-type carbonate ion, for which the dependences are either nonlinear or have negative dv/dP (positive dv/dR) derivatives. The reason for this lies in the properties of chemical bonding and the nature of atomic displacements during these vibrations, which cause a decrease in RM-O and an increase in RC-O.

Within the framework of the density functional theory (DFT) and the hybrid functional B3LYP by means of the CRYSTAL17 program code, the wavenumbers and intensities of normal oscillations of MgCO3, CaCO3, ZnCO3, CdCO3 in the structure of calcite; CaMg(CO3)2, CdMg(CO3)2, CaMn(CO3)2, CaZn(CO3)2 in the structure of dolomite; BaMg(CO3)2 in the structure of the norsethite type; and CaCO3, SrCO3, BaCO3, and PbCO3 in the structure of aragonite were calculated. Infrared absorption and Raman spectra were compared with the known experimental data of synthetic and natural crystals. For lattice and intramolecular modes, linear dependences on the radius and mass of the metal cation are established. The obtained dependences have predictive power and can be used to study solid carbonate solutions. For trigonal and orthorhombic carbonates, the linear dependence of wavenumbers on the cation radius RM (or M–O distance) is established for the infrared in-plane bending mode: 786.2–65.88·RM and Raman in-plane stretching mode: 768.5–53.24·RM, with a correlation coefficient of 0.87.