Heat transport over nonmagnetic lithium chains in LiCuVO<Subscript>4</Subscript>, a new one-dimensional superionic conductor

The thermal conductivity of three single-crystal samples of the quasi-one-dimensional spin system of LiCuVO₄ with different concentrations of defects (primarily, vacancies on the lithium sublattice) was measured along the crystallographic a axis (along the nonmagnetic lithium chains) in the temperature interval 5–300 K. An increase in thermal conductivity from that of the crystal lattice was revealed for T>150–200 K. This increase can be accounted for only by assuming LiCuVO₄ to be a superionic conductor. This assumption was confirmed by measuring its electrical conductivity in the temperature interval 300–500 K. Li⁺ ions move over vacancies on the lithium sublattice (conducting channels) and act as charge carriers in LiCuVO₄. It is shown that LiCuVO₄ is a fairly good superionic conductor with application potential.     

Incommensurateness effects in a lattice Ginzburg-Landau model

This paper discusses the effect of magnetic translational symmetry on the vortex structure in superconducting crystals with a large basis in artificial Josephson media (regular lattices of superconducting clusters) prepared with opal as the base material. For external magnetic fields lower than the upper critical field, the lattice Ginzburg-Landau model reduces to the two-dimensional Frenkel’-Kontorova model which in some cases is exactly solvable, in which the crystal lattice plays the role of an “hard sublattice” while the deformable vortex lattice plays the role of a “soft sublattice.” It is shown that static shear waves in the vortex lattice are solutions to the two-dimensional sine-Gordon equation with an additional condition of incompressibility implied by flux quantization. The pinning energy is found as a function of the magnetic field, nearness to the transition line, and the crystal lattice constant. Fiz. Tverd. Tela (St. Petersburg) 39, 1158–1162 (July 1997)     

The spin-2 antiferromagnet on the Bethe lattice

The complete phase diagrams of the antiferromagnetic spin-2 Blume-Capel Ising system is studied on the Bethe lattice by the use of exact recursion relations. In order to specify the states of the system, i.e. the different spin configurations, the ground state phase diagram is obtained on the (H/|J|, D/|J|) plane corresponding to the reduced external magnetic and crystal fields, respectively. As a result, the thermal change of the order-parameters, the magnetisations belonging to the two sublattice system, was investigated to obtain the full phase diagrams of the system on the (H/|J|, kT/|J|) planes. The behavior of the order-parameters with respect to the external magnetic field was also studied for the given values of D/|J|. Besides the interesting thermal and external magnetic field change of the sublattice magnetisations, the system also exhibits interesting critical behaviors including first- and second-order phase transitions, therefore, triciritical points and the reentrant behavior. The calculations are carried out for the coordination number q=4, corresponding to the square lattice, only.     

Magnetostriction in the vicinity of spin-reorientation phase transitions in singlecrystal DyFe11Ti

The field, temperature, and angular dependences of longitudinal λ_‖ and transverse λ_⊥ magnetostriction in single-crystal DyFe₁₁Ti are investigated. Tensometric measurements were made in the temperature range from 78 to 300 K in magnetic fields up to 12 kOe. Measurements of the magnetostriction of single-crystal DyFe₁₁Ti, YFe₁₁Ti, and LuFe₁₁Ti imply that the sublattice of 3d transition metals makes only a small contribution to the magnetostriction in compounds RFe₁₁Ti, and that the primary contribution to the magnetostriction of these compounds comes from the rare-earth metal sublattice. The primary microscopic mechanism for magnetostriction is single-ion magnetostriction caused by the interaction of the anisotropic orbital electron cloud around the Dy³⁺ magnetic ion with the crystal field of the lattice. Fiz. Tverd. Tela (St. Petersburg) 41, 1647–1649 (September 1999)     

Anomalous states of the crystal structure of (Rb0.1(NH4)0.9)2SO4 solid solutions in the temperature range 4.2–300 K

Crystals of (Rb_0.1(NH₄)_0.9)₂SO₄ solid solutions are studied using x-ray diffractometry. It is revealed that the temperature dependence of the lattice parameter a exhibits an anomalous behavior, namely, the “invar effect” at temperatures above the ferroelectric phase transition point T _c and an anomalous increase in the temperature range from T _c to the liquid-helium temperature. An anomalous increase in the lattice parameter a and an increase in the intensity of Bragg reflections with a decrease in the temperature are interpreted within the model of the coexistence of two sublattices hypothetically responsible for the ferroelectric phase transition. A series of superstructure reflections observed along the basis axes corresponds to a sublattice formed in the matrix of the host structure. Analysis of the ratio between the lattice parameters of these structures allows the inference that, in the temperature range 4.2–300 K, the structure of the crystal under investigation can be considered an incommensurate single-crystal composite.     

Effect of hydrogenation on the magnetic and magnetoelastic properties of the Tb0.27Dy0.73Fe2 and Tb0.27Dy0.73Co2 compounds with compensated magnetic anisotropy

The effect of hydrogenation on the magnetic ordering temperature and magnetostriction of the Tb_0.27Dy_0.73Fe₂ and Tb_0.27Dy_0.73Co₂ compounds with compensated magnetic anisotropy of the rare-earth sublattice was studied. It was established that the incorporation of hydrogen atoms into the crystal lattice of the compounds studied lowers the Curie temperature. It is shown that, in this case (i.e., for structures of the Laves phase type), the decrease in T _C results primarily from the change in the electronic structure of these compounds. An anomaly was found in the temperature dependence of thermal expansion of Tb_0.27Dy_0.73Co₂ and its hydride. It was established that hydrogenation brings about a substantial weakening of magnetostriction, which should be attributed to a change in the local electronic density induced by the incorporation of hydrogen atoms into the crystal lattice. __________ Translated from Fizika Tverdogo Tela, Vol. 47, No. 10, 2005, pp. 1834–1838. Original Russian Text Copyright ? 2005 by Politova, Tereshina, Nikitin, Sochenkova, Verbetsky, Salamova, Makarova.     

The distribution of the valence electron density in predominantly ionic crystals with different Bravais sublattices

Based on the theory of the local-density functional, self-consistent valence electron densities are calculated for CaO with a rock-salt lattice, CaF₂ with a fluorite lattice, K₂O with an antifluorite lattice, and for their constituent sublattices. It is shown that in the crystals with different Bravais sublattices, the anionic sublattice is a framework with covalent bonds containing a metal sublattice inside of them. The coupling between the sublattices is characterized by the density difference, which is deflned as the difference between the total electron density and the densities of the individual sublattices. The density difference is found to be an order of magnitude smaller than the crystal and sublattice densities, which is evidence of weak hybridization of the sublattices and of the predominately ionic character of the bonding between them.     

Quantum charge density fluctuations and the phase transition in Ce

We have calculated the quantum quadrupolar interaction due to charge density fluctuations of localized 4f-electrons in Ce by taking into account the angular dependence, the degeneracy of the localized 4f -orbitals and the spin-orbit coupling. The calculated crystal field of 4 f electronic states is in good agreement with neutron diffraction measurements. We show that orientational ordering of quantum quadrupoles drives a phase transition at K which we assign with the transformation. In the phase the centers of mass of the Ce atoms still form a face centered cubic lattice. The theory accounts for the first order character of the transition and for the cubic lattice contraction which accompanies the transition. The transition temperature increases linearly with pressure. Our approach does not involve Kondo spin fluctuations as the significant process for the phase transition. Received 19 October 1998     

Magnetic and thermal properties of CuFeS<Subscript>2</Subscript> at low temperatures

The magnetic moment M, the magnetic susceptibility χ, and the thermal conductivity of chalcopyrite CuFeS₂, which is a zero-gap semiconductor with antiferromagnetic ordering, have been measured in the temperature range 10–310 K. It has been revealed that the quantities χ(T) and M(T) increase anomalously strongly at temperatures below ∼100 K. The temperature dependence M(T) is affected by the magnetic prehistory of the sample. An analysis has demonstrated that the magnetic anomalies are associated with the presence of a system of noninteracting magnetic clusters in the CuFeS₂ sample under investigation. The formation of the clusters is most likely caused by the disturbance of the ordered arrangement of Fe and Cu atoms in the metal sublattice of the chalcopyrite, which is also responsible for the phase inhomogeneity of the crystal lattice. The inhomogeneity brings about strong phonon scattering, and, as a result, the temperature dependence of the thermal conductivity coefficient exhibits a behavior characteristic of partially disordered crystals.     

Phonon spectra and the one-phonon and two-phonon densities of states of UO<Subscript>2</Subscript> and PuO<Subscript>2</Subscript>

The vibrational spectra of uranium dioxide UO₂ and plutonium dioxide PuO₂, as well as the one-phonon densities of states and thermal occupation number weighted two-phonon densities of states, have been calculated within the framework of the phenomenological rigid ion model. It has been shown that the acoustic and optical branches of the spectra are predominantly determined by vibrations of the metal and oxygen atoms, respectively, because the atomic masses of the metal and oxygen differ from each other by an order of magnitude. On this basis, the vibrational spectra can be represented in two Brillouin zones, i.e., in the Brillouin zone of the crystal and the Brillouin zone of the oxygen sublattice. In this case, the number of optical branches decreases by a factor of two. The two-phonon densities of states consist of two broad structured peaks. The temperature dependences of the upper peak exhibit a thermal broadening of the phonon lines L01 and L02 in the upper part of the optical branches. The lower peak is responsible for the thermal broadening of the lowest two optical (T02, T01) and acoustic (LA, TA) branches.     

Ground state phase diagrams for the mixed Ising 3/2 and 5/2 spin model

We calculate the ground state phase diagrams of a mixed Ising model on a square lattice where spins S (± 3/2, ± 1/2) in one sublattice are in alternating sites with spins Q (± 5/2, ± 3/2, ± 1/2), located on the other sublattice. The Hamiltonian of the model includes first neighbor interactions between the S and Q spins, next-nearest-neighbor interactions between the S spins, and between the Q spins, and crystal field. The topologies of the phase diagrams depend on the values of the parameters in the Hamiltonian. The diagrams show some key features: coexistence between regions, points where two, three, four, five and six states can coexist. Besides being very useful as a way to check the low temperature limit of the finite-temperature phase diagram, often obtained by mean-field theories, the richness of the ground state diagrams for certain combinations of parameters can be used as a guide to explore interesting regions of the finite-temperature phase diagram of the model.     

Heat capacity anomaly in UO2 in the vicinity of 1300 K: an improved description based on high resolution X-ray and neutron powder diffraction studies

X-ray and neutron powder diffraction studies of UO₂ were performed under controlled oxygen partial pressure between room temperature and 1673 K. More than 40 neutron diffraction patterns were recorded. The thermal expansion coefficient of UO₂ and the temperature dependence of Debye-Waller factors for oxygen and uranium atoms were determined. The dependence of Debye-Waller factors as a function of temperature is linear and the thermal expansion coefficient follows the classical Debye regime within the temperature range 300-1000 K. Above 1200 K, a departure from this quasi-harmonic behavior is clearly observed. Both an abnormal increase of the thermal expansion and of the oxygen sublattice disorder are evidenced. The departure of the lattice parameter from a linear thermal variation is found to be thermally activated with an effective activation energy close to 1 eV, very similar to the activation energy already found for the electrical conductivity. This new result suggests that polarons may affect the mean lattice parameter. A new thermodynamic model is then proposed to explain the heat capacity thermal variation by only three contributions: harmonic phonons, thermal expansion and polarons.     

Magnetic properties of GdxLa1−x CoSi

The magnetic properties and crystal structure of Gd_xLa_1−x CoSi compounds (x=0, 0.25, 0.5, 0.65, 0.8, 1) are investigated. The anisotropy of the magnetic properties are analyzed for a GdCoSi single crystal. The temperature dependences of the magnetic susceptibility and the tetragonal lattice parameters of GdCoSi are characterized by anomalies in the vicinity of the magnetic phase transition temperatures, 166 K and 300 K. The Néel temperatures, the effective magnetic moments, and the paramagnetic Curie temperatures of these compounds decrease as gadolinium is replaced by lanthanum. The compound LaCoSi is a Pauli paramagnet. The results are discussed on the basis of a model that takes into account the presence of positive and negative exchange interactions and the itinerant magnetism of the cobalt sublattice. Fiz. Tverd. Tela (St. Petersburg) 39, 1270–1274 (July 1997)     

Inelastic scattering of phonons by quadrupole defects with internal degrees of freedom

We solve the quantum mechanical problem of the inelastic scattering of phonons by a quadrupole defect in a crystal lattice for the case of solid parahydrogen whose matrix contains pair complexes of H₂ orthomolecules. By employing the pseudospin approximation for the operator of the energy of quadrupole-quadrupole interaction of the molecules in an orthopair we derive an effective Hamiltonian that describes the interaction of phonons with a pair quadrupole orthodefect in the lattice. We set up the scattering matrix and calculate the effective phonon relaxation time τ(ω, T) as a function of the frequency ω and the crystal temperature T. We also find that a pair quadrupole defect, which has a complicated system of levels, can be replaced by an effective two-level system with temperature-dependent parameters. The fact that a pair quadrupole orthocluster has internal degrees of freedom results in a resonant scattering peak near a certain critical temperature T ₀. Our estimates for H₂ yield T ₀≃ 6–7 K. Finally, we discuss the contribution of this mechanism to the low-temperature thermal conductivity of solid hydrogen. Zh. éksp. Teor. Fiz. 114, 555–569 (August 1998)     

Dynamic compensation temperature in kinetic spin-5/2 Ising model on hexagonal lattice

We present a study of the dynamic behavior of a two-sublattice spin-5/2 Ising model with bilinear and crystal-field interactions in the presence of a time-dependent oscillating external magnetic field on alternate layers of a hexagonal lattice by using the Glauber-type stochastic dynamics. The lattice is formed by alternate layers of spins σ=5/2 and S=5/2. We employ the Glauber transition rates to construct the mean-field dynamic equations. First, we investigate the time variations of the average sublattice magnetizations to find the phases in the system and then the thermal behavior of the dynamic sublattice magnetizations to characterize the nature (first- or second-order) of the phase transitions and to obtain the dynamic phase transition (DPT) points. We also study the thermal behavior of the dynamic total magnetization to find the dynamic compensation temperature and to determine the type of the dynamic compensation behavior. We present the dynamic phase diagrams, including the dynamic compensation temperatures, in nine different planes. The phase diagrams contain seven different fundamental phases, thirteen different mixed phases, in which the binary and ternary combination of fundamental phases and the compensation temperature or the L-type behavior strongly depend on the interaction parameters.     

Molecular-dynamics calculation of the thermal conductivity coefficient of the germanium single crystal

The thermal conductivity coefficient of the germanium crystal lattice has been calculated by molecular dynamics simulation. Calculations have been performed for both the perfect crystal lattice and the crystal lattice with defects such as monovacancies. For the perfect germanium single crystal, the dependence of the thermal conductivity coefficient on the lattice temperature has been obtained in the temperature range of 150–1000 K. The thermal conductivity coefficient of the germanium lattice has been calculated as a function of the monovacancy concentration.     

Photoluminescence study of disordering in the cation sublattice of Cu2ZnSnS4

In this study we investigated the influence of the degree of disordering in the cation sublattice on low temperature photoluminescence (PL) properties of Cu₂ZnSnS₄ (CZTS) polycrystals. The degree of disordering was changed by using different cooling rates after post-annealing at elevated temperatures. The results suggest that in the case of higher degree of cation sublattice disorder radiative recombination involving defect clusters dominates at T = 10 K. These defect clusters induce local band gap energy decrease in CZTS. The concentration of defect clusters can be reduced by giving more time for establishing ordering in the crystal lattice. As a result, radiative recombination mechanism changes and band-to-impurity recombination involving deep acceptor defect with ionization energy of about 200 meV starts to dominate in the low temperature PL spectra of CZTS polycrystals.     

The possibility of two compensation points in a ferrimagnetic mixed spin-1 and spin-3/2 Ising system using Bethe lattice approach

We give an exact formulation of a mixed spin-1 and spin-3/2 Ising model on the Bethe lattice, which shows ferrimagnetism and compensation points. The model incorporates antiferromagnetic nearest-neighbor interaction which is relevant to describe ferrimagnetism. The influence of two sublattice crystal fields, D_A and D_B, on compensation points is studied in detail. For certain crystal-field values, the single or double compensation temperature may occur in the present system.     

Static and dynamic disordered states in VO2+-doped BaCl2·2H2O crystals

From the EPR investigation, two different crystalline states were found in the VO²⁺ ion-doped BaCl₂·H₂O crystal. One is a dynamic disordered state, where the trapped VO⁺² ion exhibits hindered rotational motion in a wide temperature region. This state is transformed to a static disordered state even at ambient temperature. The orientation of the doped ion reveals random distribution in the lattice sites. Such polymorphism does not come from phase transition of the host crystal, but from the existence of the metastable state of the VO²⁺ ion trapped in the lattice. The absence of the phase transition of pure BaCl₂·2H₂O was confirmed by the measurement of ¹³⁷Ba NQR and by differential thermal analysis.     

Argentite-Acanthite Transformation in Silver Sulfide as a Disorder-Order Transition

An alternative model has been proposed for the phase transition from cubic argentite ß-Ag₂S to monoclinic acanthite α-Ag₂S in silver sulfide as a disorder–order transition. It has been shown that, as the temperature decreases below the transition temperature T_trans, S atoms equiprobably occupying the sites of the body centered cubic (bcc) nonmetal sublattice of argentite are concentrated at four sites of the monoclinic nonmetal sublattice, whereas the other sites remain vacant. A disorder-order transition channel including three superstructure vectors of k₉ and k₄ stars has been determined. The distribution function of sulfur atoms in monoclinic acanthite α-Ag₂S has been calculated. It has been shown that displacements of sulfur atoms distort the bcc nonmetal sublattice of argentite, forming a monoclinic lattice, where silver atoms are spaced by quite large distances and occupy their crystallographic positions with a probability of 1. The region of allowed values of the long-range order parameters η₉ and η₄ for the model monoclinic ordered phase α-Ag₂S has been determined.