Structural phase transitions in the Cs3Sb2I9 crystal

A sequence of two phase transitions at 85.3±0.6 K and 72.6±0.4 K is observed in hexagonal Cs₃Sb₂I₉. The NQR spectra of ¹²⁷I are analyzed, optical polarization studies are made, and the thermal properties, linear expansion coefficients, and stiffness constants are measured over a broad range of temperatures below room temperature. Fiz. Tverd. Tela (St. Petersburg) 39, 946–948 (May 1997)     

Influence of disorder in crystal structure on ferroelectric phase transitions

A new model of ferroelectric phase transitions in disordered crystals is developed. The model takes into account the nonequivalence of the structural environment of identical ions, which alters the balance of forces governing ferroelectric structural instability. In contrast with its predecessors, the new model can be used for qualitative and, in many cases, quantitative predictions of the temperature range of the diffuse ferroelectric phase transition and the value of the disorder-induced shift of the average transition temperature as a function of the degree of disorder and chemical composition. This conclusion is confirmed by a comparison of the theoretical results with an abundance of known experimental facts. Zh. éksp. Teor. Fiz. 111, 1817–1832 (May 1997)     

Theoretical interpretation of the zero-field splitting parameters for Fe3+ ions in wide-band gap semiconductor TlGaSe2 single crystal

Superposition model (SPM) calculations are carried out to provide theoretical interpretation of the zero-field splitting (ZFS) parameters and investigate the local environment around the Fe³⁺ centers in a TlGaSe₂ single crystal. Experimental electron magnetic resonance (EMR) data are analyzed and compared with the ZFS parameter values predicted by SPM based on the orthorhombic approximation of structural data. The results provide an adequate interpretation of the ZFS parameters obtained by fitting EMR spectra and indicate that Fe³⁺ ions substitute for the Ga³⁺ ions in TlGaSe₂ crystal.     

Structural phase transitions in nanosized ferroelectric barium strontium titanate films

The lattice parameters of epitaxial barium strontium titanate films with various thicknesses (from 6 to 960 nm) were measured as a function of temperature in the normal and tangential directions with respect to the film plane using x-ray diffraction. The films were grown through the layer-by-layer mechanism by rf cathode sputtering under elevated oxygen pressure. A critical film thickness (～ 50 nm) was found to exist, below and above which the films are subjected to compressive and tensile stresses, respectively. As the temperature varies from 780 to 100 K, the films undergo two diffuse structural phase transitions of the second order over the entire thickness range. The transitions in the films under tensile stresses are likely to be transformations from the paraelectric tetragonal to aa phase and then to r phase, whereas the transitions under compressive stresses are transformations from the tetragonal paraelectric to ferroelectric c phase and then, with further decreasing temperature, to r phase.     

Structural phase transitions in langmuir liquid crystal films

The isotherms of water molecule absorption on hyperfine Langmuir films made based on liquid crystals are investigated. A sharp increase in the adsorption capacity of the films at temperatures of 75°C (for a film with a thickness of ten monolayers) and 102°C (for a film with a thickness of five monolayers) has been revealed. This behavior is explained by structural phase transitions that take place at these temperatures.     

铁电液晶MBOPDOB相变的光散射研究

我们对铁电液晶 MBOPDOB 进行了温度有关的拉曼散射研究。在低频范围记录了三条拉曼谱线(15,49,93cm~(-1))。其中15和49cm~(-1)谱线消失于 C-Sm C相变温度,没有检测到任何频移现象。93cm~(-1)拉曼线产生部分频移,消失于各向同性相,联系着偶极-偶极互作用。高频范围四个振动模(1178和1116cm~(-1),1710和1738cm~(-1))之间能量转移归于由电子转移引起的 C=0键硬化和 C-0健的弱化。同时也讨论了该液晶 Sm C-Sm A 相变的二级连续型特征。     

Thermal behavior,microstructure, phase transformation,and crystal growth kinetics of nano-scale Fe3+-doped TiO2 xerogel powders

Titania based ceramics are promising materials for environmental sensors, high efficiency photocatalyst. Ion doping is an effective method to improve the properties by modifying their microstructure and phase composition. In this study, TiO₂ particles doped with Fe³⁺ were prepared by sol-gel method using Ferric nitrate and tetrabutyl titanate as precursors. Fe³⁺ was incorporated in the TiO₂ matrix during thermal treatment in different temperatures. Thermal analysis, TEM and X-ray diffraction were used to characterize the TiO₂ powder. Microstructure, phase content, and cell parameters were calculated according to Rietveld refinement software GSAS. The interaction mechanism of Fe³⁺ in crystal lattice of titanium dioxide and the crystal growth kinetics of Fe³⁺-doped TiO₂ are discussed.     

Vibronic transitions in the absorption spectrum of a U3+-doped elpasolite single crystal

Conclusions We have presented the absorption bands associated with f−f and f−d transitions. The investigated ion was placed in the center of symmetry. For that reason pure electric dipole f−f transitions are forbidden, but thet are allowed for f−d transitions. Nevertheless, pronounced vibronic transitions were obseved not only in the f−f lines but also for f−d bands. An assignment of the observed lines supported by previously reported Raman and IR spectra is proposed. Published in Zhurnal Prikladnoi Spektroskopii, Vol. 62, No. 4, pp. 58–62, July–August, 1995.     

Anomalous behaviour of the Urbach edge and phase transitions in TlGaSe2

The long-wavelength tail of the optical absorption in TlGaSe₂, crystals at α=30−150cm^-1 is shown to obey Urbach's rule in the temperature range 4.2–294°K. The anomalous behaviour of the parameters of this rule suggests the presence of two phase transitions in TlGaSe₂ at 246°K and 101°K beside the known phase transitions at 120°K and 107°K. The presence of phase transitions in TlGaSe₂ at 246°K and 101°K is also confirmed by means of the heat capacity measurement.     

Phase transitions and metastable states in TlGaSe2

The results of measurements of the dielectric constant of TlGaSe₂ in temperature range of successive phase transitions are presented. An anomaly in the temperature dependence of the real part of dielectric constant in TlGaSe₂ has been observed at about 242?K in addition to anomalies at 115, 108, and also near 65?K as reported in previous publications. The presence of temperature hysteresis effects in temperature interval between 115 and 242?K allowed making a conclusion about possible existence of an incommensurate phase in the mentioned temperature range. A model of succession of the structural phase transitions in TlGaSe₂ has been suggested.     

Structural phase transitions in KMnF3

The structural transitions of the perovskite KMnF₃ are studied with an energy-dispersive X-ray diffractometer. It is found that the 83 K transition is of first order, though the transition related to the condensation of a M₃-soft phonon mode is considerably affected by crystallographic domain-walls occurring below the 186 K transition. The latter transition is observed at 88.0 K (first-order), and 92.0 K (second-order) in different single crystals, respectively. The difference of the transition temperature and the transition order is interpreted in terms of inner strains appeared in the domain walls.     

Structural phase transitions in CdTiO3

The reconstructive phase transition from the ilmenite-like CdTiO₃ modification to the perovskite modification is investigated thoroughly. It is revealed that the reconstructive transition is determined by size effects, results in the formation of the closest packing of the ilmenite CdTiO₃ structure, and is irreversible with a decrease in temperature. The perovskite CdTiO₃ modification undergoes displacive structural phase transitions at temperatures of 110, 220, and 380°C. The first displacive phase transition is isostructural, whereas the second and third transitions are associated with rotations of oxygen octahedra.     

High-temperature phase transitions in the improper ferroelectric KIO3

The ac conductivity (σ_ac) and dielectric permittivity (?) are determined in the temperature range 300?K?T3 compound. The results indicated that the compound behaves as an improper ferroelectric and undergoes a ferroelectric phase transition from a high temperature rhombohedral phase I to a low temperature monoclinic phase II at T _c?=?(486?±?1)?K. A second structural phase transition was observed around 345?K. The conductivity varies with temperature range and for T?>?428?K intrinsic conduction prevails. Different activation energies in the different temperature regions were calculated. The frequency dependence of σ(ω) was found to follow the universal dynamic response [σ(ω)∝(ω) ^s(T)]. The thermal behaviour of the frequency exponent s(T) suggests the hopping over the barrier model rather than the quantum mechanical tunneling model for the conduction mechanism.     

Thermal hysteresis and memory effects in TlGaSe2 crystal with incommensurate phase

Temperature dependencies of dielectric permittivity of TlGaSe₂ have been measured under various thermal cycles. Peculiarities of anomalies in temperature dependencies of dielectric permittivity corresponding to structural phase transitions at 108 and 115?K are discussed. The coexistence of two different incommensurate structures in TlGaSe₂ was proposed. The phase transitions at 108 and 115?K are considered as commensurate lock-in transitions. As a result a new model of the structural phase transitions in TlGaSe₂ has been suggested.     

Strain-induced ferroelectric phase transitions in incipient ferroelectric rutile TiO2

Uniaxial strain induced ferroelectric phase transitions in rutile TiO₂ are investigated by first-principles calculations. The calculated results show that the in-plane tensile strain induces rutile TiO₂, paraelectric phase with P_4-2/mnm (D_4h) space group, to a ferroelectric phase with P_m (C_s) space group,driven by the softening behaviour of the E_u1 mode. In addition, the out-of-plane tensile strain, vertical to the ab plane, leads to a ferroelectric phase with P_42nm (C_4v) space group, driven by the softening behaviour of the A_2u mode. The critical tensile strains are 3.7% in-plane and 4.0% out-of-plane, respectively. In addition, the in-plane compression strain, which has the same structure variation as out-of-plane tensile strain due to Poisson effect, leads the paraelectric rutile TiO₂ to a paraelectric phase with P_nnm (D_2h) space group driven by the softening behaviour of the B_1g mode. These results indicate that the sequence ferroelectric (or paraelectric) phase depends on the strain applied. The origin of ferroelectric stabilization in rutile TiO₂ is also discussed briefly in terms of strain induced Born effective charge transfer.     

Specific features of the formation of the ferroelectric phase in polytypes of TlGaSe2 crystals

The polytypism of layered crystals of thallium gallium diselenide TlGaSe₂ has been found to substantially affect the temperature of phase transformations and the mechanism of formation of the polar state in these ferroelectrics. In particular, it is shown that the phase transition observed in the C-TlGaSe₂ polytype is an improper ferroelectric phase transition occurring at a temperature T _c ≈ 108 K, whereas the phase transition observed in the 2C-TlGaSe₂ polytype is a proper ferroelectric phase transition occurring at a higher temperature T _c ≈ 111 K. It is concluded that the elucidation of the polytype of a particular sample is a necessary stage of investigation of the TlGaSe₂ crystals.     

掺杂晶体材料ZnGa_2O_4:Fe~(3+)局域结构畸变及其微观自旋哈密顿参量研究

基于Newman的晶场叠模型与微观自旋哈密顿理论,建立了ZnGa2O4:Fe3+晶体材料中磁性离子Fe3+局域结构与其自旋哈密顿(spin-Hamiltonian,SH)参量(包括二阶零场分裂(zero-field splitting,ZFS)参量D,四阶ZFS参量(a-F),Zeeman g因子:g//,g⊥,△g(=g//-g⊥))之间的定量关系.采用以全组态完全对角化方法为理论背景的CFA/MSH(Crystal Filed Analysis/Microscopic Spin Hamiltonian)研究软件,研究了ZnGa2O4:Fe3+材料中磁性离子Fe3+的SH参量与其局域结构的依赖关系.研究表明:对于ZnGa2O4:Fe3+晶体材料,当磁性离子Fe3+的局域结构畸变参数△R=0.0487 nm,△θ=0.192°时,其基态SH参量理论计算结果与实验测量符合很好,进一步表明Fe3+掺入晶体材料后将引起磁性Fe3+离子局域结构的微小畸变,但其仍然保持D3d点群对称局域结构.在此基础上研究分析了SH参量的微观起源,结果表明:ZnGa2O4:Fe3+晶体材料的SH参量主要来源于SO(spin-orbit)磁相互作用机理,来自其他磁相互作用机理(包括SS(spin-spin),SOO(spin-other-orbit),OO(orbit-orbit),SO-SS-SOO-OO)的贡献比较小.     

Investigation of ferroelectric transitions in the binary system LiTaO3 [sbnd] Fe2O3

Abstract

A continuous solid solution with the formula Li_1?XTa_1?XFe_2XO₃ O≤x≤. 125 has been identified. Hexagonal a_H axis decreases very slightly with increasing Fe₂O₃ content whereas simultaneously c_H passes through a maximum at x =.06. This behaviour has been tentatively explained on the basis of repulsive forces. The ferroelectric Curie temperature decreases as the composition deviates from LiTaO₃.