Superposition of M<Subscript>5</Subscript>X<Subscript>5</Subscript> superstructures and X-ray diffraction in TiO<Subscript>1.0</Subscript> titanium monoxide

The interpretation of diffraction spectra of ordered high-temperature phases of solid solutions and strongly nonstoichiometric compounds is discussed. It has been shown that variations of the intensities of superstructure reflections, which cannot be explained within simple ordering models, can be due to the superposition of superstructures with different symmetries in the matrix of the basis crystal structure. Using an example of atom–vacancy ordering in TiO_1.0 titanium monoxide, a model of the order–order transition state formed by the superposition of low-temperature monoclinic (space group A2/m (C2/m)) and high-temperature cubic (space group Pm3?m) M₅X₅ superstructures has been proposed. It has been shown that the transition state is thermodynamically equilibrium and should be implemented instead of the M₅X₅ cubic superstructure. The transition state model can be considered as an M_(5–i)X_(5–i) superstructure (i = 1, 14/18, 11/18) with the monoclinic symmetry (space group P1m1).     

Phonon and electronic properties of the LiCaAlF<Subscript>6</Subscript> crystal: Experiment and ab initio calculations

The results obtained in a cell with a distance between windows on the order of several hundreds of nanometers (the so-called “nanocell”) are presented. The nanocell thickness L in the vertical direction changes from 100 to 900 nm. It is shown that the use of a nanocell with thickness L = λ/2, where λ is a laser wavelength resonant to the atomic transition D2 in sodium atoms, provides sub-Doppler resolution of transmission and fluorescence spectra.     

Josephson vortex lattice melting in Bi-2212

The B-T diagram of Josephson vortex lattice melting in Bi-2212 is analyzed (B is magnetic induction parallel to the layers, T is temperature). It is shown that the Josephson vortex lattice melting at B > B* = 0.6–0.7 T is associated with Berezinsky-Kosterlitz-Thouless transition in individual Bi-2212 superconducting layers and is a second-order phase transition.     

Structural and magnetic phase transformations in the BiFeO<Subscript>3</Subscript>-CaFe<Subscript>0.5</Subscript>Nb<Subscript>0.5</Subscript>O<Subscript>3</Subscript> system

The crystal structure and magnetic properties of the Bi_{1 ? x} Ca _x Fe_{1 ? x/2}Nb _x/2O₃ system were studied. It is shown that, at x ≤ 0.15, the unit-cell symmetry of solid solutions is rhombohedral (space group R3c). Solid solutions with x ≥ 0.3 have an orthorhombic unit cell (space group Pbnm). The rhombohedral compositions are antiferromagnetic, while the orthorhombic compositions exhibit a small spontaneous magnetization due to Dzyaloshinski?-Moriya interaction. In CaFe_0.5Nb_0.5O₃, the Fe³⁺ and Nb⁵⁺ ions are partially ordered and the unit cell is monoclinic (space group P2₁/n). In the concentration range 0.15 < x < 0.30, a two-phase state (R3c + Pbnm) is revealed.     

Dielectric Spectroscopy of Strongly Correlated Electronic States of Vanadium Dioxide

The thermal evolution of the conductivity of a VO₂ film and database-obtained band gap E_g of film nanocrystallites is traced in the temperature range of –196°C < T < 100°C (77 K < T < 273 K); the level position of donor impurity centers is determined to be E_d = 0.04 eV. It is shown that energy E_g decreases from 0.8 to ～0 eV with an increase in temperature in the range of 273 K < T < 300 K, which is caused by the narrowing of the energy gap due to correlation effects and considered as the temperature-extended Mott “insulator–metal” electron phase transition with the monoclinic lattice symmetry retained. The subsequent jump in the symmetry from monoclinic to tetragonal with a further increase in temperature is considered as the Peierls structural phase transition, the temperature of which is in the vicinity of 340 K and determined by the size effects, nonstoichiometry of VO₂ film nanocrystallites, and degree of their adhesion to the substrate.     

Thermoelectric study of the phase transitions in cerium at ultrahigh pressures from 0 to 20 GPa

The pressure dependences of the thermoelectric power S of Ce samples were measured at pressures P from 0 to 20 GPa in a synthetic diamond cell. The dependence of S on P was found to be nonmonotonic both in the region of transitions from the fcc (γ) phase to the modified fcc (α) phase followed by the transition to the body-centered monoclinic (α″) and the tetragonal (ε) phases at pressures of about 1, 5–6, and 12–15 GPa, respectively, and in the stability region of these phases. The thermoelectric power sign was found to be positive for all high-pressure Ce phases. The found S(P) dependence was compared with the published computational data on the electronic structure of the cerium phases. Cerium was taken as an example to demonstrate the advantage of the thermoelectric studies over other methods of investigation of phase transitions.     

Thermophysical studies of the phase transitions in (NH<Subscript>4</Subscript>)<Subscript>3</Subscript>NbOF<Subscript>6</Subscript> crystals

The thermophysical properties of oxyfluoride (NH₄)₃NbOF₆ were studied in detail over wide ranges of temperatures and pressures. At atmospheric pressure, a sequence of four structural phase transitions was established with the following changes in entropy: ΔS ₁ = Rln 2.7, δS ₂ = Rln38.3, ΔS ₃ = 0.08R, and ΔS ₄ = 0.17R. An external hydrostatic pressure was found to narrow the region of existence of the initial cubic phase. A triple point was detected in the p-T diagram; at a pressure above 0.07 GPa, the transition between the tetragonal and monoclinic phases occurs through a distorted high-pressure phase.     

Crystallographic characteristics and phase transitions in the [N(C<Subscript>2</Subscript>H<Subscript>5</Subscript>)<Subscript>4</Subscript>]<Subscript>2</Subscript>CdBr<Subscript>4</Subscript> crystal in the low-temperature range

The results of x-ray structural studies of the [N(C₂H₅)₄]₂CdBr₄ crystal at low temperatures are presented. The unit cell parameters and the thermal expansion coefficients along the main crystallographic directions are measured at temperatures in the range from 90 to 320 K. The integrated intensities of the diffraction reflections are investigated as a function of the temperature. It is shown that the curves a = f(T), c = f(T), I ₅₀₀ = f(T), and I ₀₀₆ = f(T) at temperatures T ₁ ≈ 174 K and T ₂ ≈ 226 K exhibit anomalies in the form of abrupt changes in the lattice parameters and the diffraction reflection intensities. This indicates that the [N(C₂H₅)₄]₂CdBr₄ crystal undergo phase transitions at these temperatures. Moreover, there is an anomaly in the form of a small maximum at the temperature T ₃ = 293 K.     

Phase Diagram and Structure of the Ground State of the Antiferromagnetic Ising Model on a Body-Centered Cubic Lattice

The Monte Carlo method has been used to study phase transitions and the structure of the ground state of the antiferromagnetic Ising model on a body-centered cubic lattice taking into account the interactions of nearest and next nearest neighbors. All possible magnetic structures of the ground state have been obtained for the first time as a function of the ratio of exchange interactions r. It is shown that six different orderings in the ground state are possible in the system as a function of the r value. The phase diagram of the dependence of the critical temperature on the interaction of the next nearest neighbors is constructed. For the first time, a narrow region (2/3 < r ≤ 0.75) is found in the diagram where the transition from the antiferromagnetic phase to the paramagnetic phase occurs as a first-order phase transition. It is shown that the competition between exchange interactions at the value r = 2/3 does not lead to the frustration and degeneracy of the ground state.     

X-ray study of [N(CH<Subscript>3</Subscript>)<Subscript>4</Subscript>]<Subscript>2</Subscript>ZnCl<Subscript>4</Subscript> at low temperatures

The unit cell parameters a, b, and c of [N(CH₃)₄]₂ZnCl₄ have been measured by x-ray diffraction in the temperature range 80–293 K. Temperature dependences of the thermal expansion coefficients α_a, α_b, and α_c along the principal crystallographic axes and of the unit cell thermal expansion coefficient α_V were determined. It is shown that the a=f(T), b=f(T), and c=f(T) curves exhibit anomalies in the form of jumps at phase transition temperatures T₁=161 K and T₂=181 K and that the phase transition occurring at T₃=276 K manifests itself in the a=f(T) and b=f(T) curves as a break. A slight anisotropy in the coefficient of thermal expansion of the crystal was revealed. The phase transitions occurring at T₁=161 K and T₂=181 K in [N(CH₃)₄]₂ZnCl₄ were established to be first-order.     

Mechanochemical synthesis in the Ni-Al-C system

Specific features of the phase formation during mechanochemical synthesis of mixtures of elementary components, Ni, Al, and graphite, in an atomic ratio of 2:1:1 and a mixture of the intermetallic compound Ni₃Al and graphite (1:1) have been considered. It is shown that nanocrystalline (D = 4–6 nm) three-component solid solutions Ni(Al, C) with identical lattice constants (a = 0.366 nm) are formed during mechanosynthesis, independent of the initial components. Annealing at a temperature of 800°C for 2 h leads to decomposition of solid solutions into three phases: double carbide Ni₃AlC_0.46 (a = 0.3592 nm), solid solution Ni(Al, C) with the lattice constant 0.3546 nm, and graphite with the lattice constants a = 0.2461 nm and c = 0.660 nm.     

Faraday effect on the Rb <Emphasis Type="Italic">D</Emphasis> <Subscript>1</Subscript> line in a cell with a thickness of half the wavelength of light

The rotation of the radiation polarization plane in a longitudinal magnetic field (Faraday effect) on the D₁ line in atomic Rb vapor has been studied with the use of a nanocell with the thickness L varying in the range of 100–900 nm. It has been shown that an important parameter is the ratio L/λ, where λ = 795 nm is the wavelength of laser radiation resonant with the D₁ line. The best parameters of the signal of rotation of the radiation polarization plane have been obtained at the thickness L = λ/2 = 397.5 nm. The fabricated nanocell had a large region with such a thickness. The spectral width of the signal reached at the thickness L = 397.5 nm is approximately 30 MHz, which is much smaller than the spectral width (≈ 500 MHz) reached with ordinary cells with a thickness in the range of 1–100 mm. The parameters of the Faraday rotation signal have been studied as functions of the temperature of the nanocell, the laser power, and the magnetic field strength. The signal has been reliably detected at the laser power P_L ≥ 1 μW, magnetic field strength B ≥ 0.5 G, and the temperature of the nanocell T ≥ 100°C. It has been shown that the maximum rotation angle of the polarization plane in the longitudinal magnetic field is reached on the F_g = 3 → F_e = 2 transition of the ⁸⁵Rb atom. The spectral profile of the Faraday rotation signal has a specific shape with a sharp peak, which promotes its applications. In particular, Rb atomic transitions in high magnetic fields about 1000 G are split into a large number of components, which are completely spectrally resolved and allow the study of the behavior of an individual transition.     

Structure and dynamics of the pure and mixed fluorites <Emphasis Type="Italic">Me</Emphasis>F<Subscript>2</Subscript> (<Emphasis Type="Italic">Me</Emphasis> = Ca,Sr, Ba,and Pb)

The structure and dynamics of the crystal lattice of MeF₂ fluorites (Me = Ca, Sr, Ba, and Pb) under external hydrostatic compression (0–3.5 GPa) are calculated within the shell model in the pair potential approximation. The first-order structural phase transition from the cubic to the orthorhombic phase in these crystals under pressure is investigated. The effect of chemical pressure on the BaF₂ crystal is analyzed by the simulation of mixed crystals, namely, Ba_1?xCa_xF₂ and Ba_1?xSr_xF₂. It is demonstrated that the supercell method, as applied to the simulation of mixed crystals, results in a lower lattice energy per formula unit as compared to the lattice energy obtained by the virtual-crystal method.     

Resonant tunneling effect in one-dimensional twinned lattice photonic crystal under total reflection conditions

Under total reflection conditions, it typically seems as though light waves will be reflected completely on the interface; in actuality, the waves can penetrate the medium as evanescent waves. In this paper, we present a twinned lattice photonic crystal with a unit cell composed of AB layers and their mirror. We assume that the refractive index n ₀ of the input and output end is equal to n _B and larger than n _A . We first demonstrate the dependence of band structure on the incidence angle and normalized wavelength, in which the resonant tunneling bands are exposed. We then draw a comparison of bands between ABBA and AB. To conclude, we discuss the resonant tunneling effect in the twinned lattice photonic crystal under the total reflection conditions. As incidence angle increases, the resonant tunneling band ultimately vanishes completely.     

Electronic and structural transitions in NdFeO<Subscript>3</Subscript> orthoferrite under high pressures

The effect of high pressure up to 65 GPa on the crystal structure and optical absorption spectra of NdFeO₃ orthoferrite single crystals is studied in diamond anvil cells. At P～37.5 GPa, an electronic transition at which the optical absorption edge jumps from ～2.2 to ～0.75 eV is observed. The equation of state V(P) is studied on the basis of the X-ray diffraction data obtained under pressure. This study reveals a first-order structural phase transition at P～37 GPa with a jump of ～4% in the unit cell volume. It is shown that the phase transition observed in rare-earth orthoferrites at 30–40 GPa is a transition of the insulator-to-semiconductor type.     

Ferroelectric phase transition in orthorhombic CdTiO<Subscript>3</Subscript>: First-principles studies

Parameters of the crystal structure and phonon spectra for orthorhombic cadmium titanate with space group Pbnm and its two possible ferroelectrically distorted phases (with space groups Pbn2₁ and Pb2₁ m) were calculated from first principles within the density functional theory. The obtained structural parameters and frequencies of Raman- and infrared-active modes are in good agreement with available experimental data for the Pbnm phase. Expansion of the total energy in a Taylor series of two order parameters showed that the ground state of the system corresponds to the Pbn2₁ structure into which the Pbnm phase transforms through a second-order phase transition without intermediate phases. A substantial discrepancy between calculated and experimentally observed lattice distortions and spontaneous polarization in the polar phase was explained by quantum fluctuations, as well as by existence of twins and competing long-period structures.     

Existence of two types of perfect Bi<Subscript>2</Subscript>Sr<Subscript>2−<Emphasis Type="Italic">x</Emphasis></Subscript>La<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>CuO<Subscript>6+δ</Subscript> single crystals

It is found that perfect Bi₂Sr_2?x La _x CuO_6+δ single crystals with the same concentrations of lanthanum x = 0.64 and excess oxygen δ = 0.237 exist in two types. Single crystals of the first type are obtained by slow cooling (the synthesis time is 90–105 h). They have a monoclinic superlattice and exhibit no superconducting transition down to 2 K. Crystals of the second type are obtained by rapid cooling (the synthesis time is 30–40 h) and are characterized by a orthorhombic superlattice and T _c = 18 K. Thus, the superconducting transition temperature is determined not only by the concentration of carriers but also by the configuration of defects. A rhombic superlattice prevails in single crystals obtained by slow cooling in the lanthanum concentration range x = 0.3–0.5, while a monoclinic superlattice dominates in the range x = 0.75–0.85. This fact explains the high values of T _c at optimal doping (x = 0.4) and the absence of high-T _c superconductivity at p < 0.10.     

Features of Structural Phase Transitions of Aluminum Hydroxides under Laser Processing

The results of the studies of laser processing of alkoxide aluminum hydroxides with micrometer and nanometer particle sizes are presented. It is shown that the pseudo-boehmite processing process and phase composition of formed oxides are controlled by particle packing, laser radiation propagation in powder, and specific energy deposition. The main phases formed upon laser heating are γ, α-Al₂O₃; the content of δ, θ-Al₂O₃ is low. The minimum corundum crystallite size is ～50 nm.     

Elastic properties of La<Subscript>0.82</Subscript>Ca<Subscript>0.18</Subscript>MnO<Subscript>3</Subscript> single crystal

The temperature dependences of the velocity of longitudinal sound waves and the internal friction in a La_0.82Ca_0.18MnO₃ single crystal with the Curie temperature T _C = 181 K have been studied. As temperature decreases, the single crystal is shown to undergo the transition from the pseudocubic O* to the Jahn–Teller O’ phase at T ~ 254 K and the reverse transition from O’ to O* phase at T ~ 84 K. The velocity of sound and the internal friction in the O’ phase are found to be significantly smaller than those in the O* phase.