High-pressure structural phase stability in Hg TO 1 TPa (10 Mbar)

From first-principles total-energy calculations on Hg over a wide volume range, we predict: (i) a pressure-induced bct (β-Hg) to hcp phase transition near 100 GPa (1 Mbar); (ii) a stable, low-temperature hcp structure from 100 GPa to at least 1 TPa (10 Mbar), with a high but increasing c/a ratio approaching a limiting value of 1.83; and (iii) three additional distorted, metastable phases (including α-Hg), all possibly energetically accessible at high temperature.     

The relationship between the transition voltage of the I–V curve of the ferroelectrics and the coercive field of the P–V hysteretic curve

The relationship between the transition voltage of the I–V curve of the ferroelectrics and the coercive field of the P–V hysteretic curve is calculated. The first mathematical analysis to explain the relation between the transition voltage V_t and the coercive voltage V_c is obtained. The origin of the interrelation between the transition voltage of the I–V curve and the coercive field is that the height of the boundary barrier is inversely proportional to the effective dielectric constant of the near-boundary region, which is dependent on a derivative of polarization on the electric field, ∂P/∂E. The term ξ(eV_t) plus the term (en_b²δ/dN_dP_s)(eV_c) equals a constant. V_t is the function of E_g, P_s, V_c, and E. There is a linear relation between V_c and V_t. This relationship will induce the matchable relations between the I–V curve and the E–P loop. As long as the V_c of the V–P loop exists, the correspondent V_t of I–V curve will certainly exist. It will be the foundation of a new ferroelectric memory, which operates by the I–V characteristics. These relations are the conditions that can enable nonvolatile memory and nondestructive readout.     

Phase transitions and optical properties in 〈001〉 (1−<Emphasis Type="Italic">x</Emphasis>)PbZn<Subscript>1/3</Subscript>Nb<Subscript>2/3</Subscript>O<Subscript>3</Subscript>−<Emphasis Type="Italic">x</Emphasis>PbTiO<Subscript>3</Subscript> single crystals

The effect of a constant electric field (0 < E < 5 kV/cm) on the optical properties of PbZn_1/3Nb_2/3O₃?xPbTiO₃ (PZN-xPT) crystals with x = 7 and 9% has been analyzed. It has been shown that, at temperatures close to the temperature of the transition from the rhombohedral [R(X)] phase to the tetragonal (T) phase, two induced phase transitions are observed in the electric field, which are associated with the appearance of new intermediate phases M_a and M_c [R(X)-M_a-M_c-T]. Correlation between these two transitions and the PbTiO₃ content x has been found. The E-T phase diagrams have been obtained. The M_c phase in PZN-9PT crystals is found to remain the ground state after the removal of the electric field, whereas the M_c phase in PZN-7PT crystals is metastable and is transformed into the M_a phase after the removal of the electric field.     

Observation of new nuclides37Si,40P,41S,42S produced in deeply inelastic reactions induced by40Ar on238U

A non-relativistic quantum-mechanical system is studied which consists ofN identical bosons interacting by pair potentials of the form 〈r¦V¦r ¹〉=?π/2ν ₀ a ^?3 f(r/a)f ^*(r ¹/a). General upper and lower bounds to the ground-state energyE _N are provided for alla, V ₀ andN, and detailed results are given in the case of the Yamaguchi potential for whichf(x)=e ^?x/x. It is shown that the ratioE _N /E ₂ diverges both under the limit (i) a↓0,E ₂ =arbitrary constant <0, and (ii) (V ₀ a ²)↓(V ₀ a ²)_c, where (V ₀ a ²) _c corresponds toE ₂=0. The results complement recent studies of the Efimov effect via scattering theory.     

Stoichiometry of the chevrel phase SnMo6S8

The phase field of the Chevrel phase Sn_xMo_yS₈ was investigated by metallographic methods. A shift of the phase field away from the “ideal” compound SnMo₆S₈ towards the molybdenum-rich side of the phase diagram was observed. The degree of off-stoichiometry could not yet be determined, however, the c/a ratio of the hexagonal lattice parameters can be used to characterize the samples. Measurements of the superconducting transition temperature indicate two superconducting “phases”, which differ in the c/a ratio of the lattice parameters. While phase A showed a linear variation of T^a_c with c/a in the region from 11.0 to 13.0 K phase B was independent of the c/a ratio with a T^b_c = 10.8 ± 0.2 K.     

Structure,ionic conduction,and phase transformations in lithium titanate Li<Subscript>4</Subscript>Ti<Subscript>5</Subscript>O<Subscript>12</Subscript>

The spinel structure of lithium titanate Li₄Ti₅O₁₂ is refined by the Rietveld full-profile analysis with the use of x-ray and neutron powder diffraction data. The distribution and coordinates of atoms are determined. The Li₄Ti₅O₁₂ compound is studied at high temperatures by differential scanning calorimetry and Raman spectroscopy. The electrical conductivity is measured in the high-temperature range. It is shown that the Li₄Ti₅O₁₂ compound with a spinel structure undergoes two successive order-disorder phase transitions due to different distributions of lithium atoms and cation vacancies (□, V) in a defect structure of the NaCl type: (Li)_8a[Li_0.33Ti_1.67]_16dO₄ → [Li□]_16c[Li_1.33Ti_1.67]_16dO₄ → [Li_1.33□_0.67]_16c[Ti_1.67□_0.33]_16dO₄. The low-temperature diffusion of lithium predominantly occurs either through the mechanism ... → Li(8a) → V(16c) → V(8a) → ... in the spinel phase or through the mechanism ... → Li(16c) → V(8a) → V(16c) → ... in an intermediate phase. In the high-temperature phase, the lithium cations also migrate over 48f vacancies: ... Li(16c) → V(8a, 48f) → V(16c) → ....     

The non-isotropic character of electric and dielectric properties of ammonium zinc chloride crystal

The dielectric constant, ε, and the d.c. conductivity, σ, were measured along the a-, b- and c-axes of (NH₄)₂ZnCl₄ (AZC) crystal in the 300-450 K temperature range. Crystals of AZC grown from aqueous solutions containing excess of ZnCl₂ were used. The value of the dielectric permittivity of AZC is extremely small compared to other ferroelectric crystals. Pronounced broad or step-like peaks at the phase transition temperatures were detected along the a- and b-axes, while ε along the c-axis is temperature independent up to the end of the measuring range. Reciprocal of the dielectric permittivity in the range of the commensurate to incommensurate phase transition obeys a relation similar to the Curie-Weiss law that is valid for second order ferroelectric/paraelectric phase transitions. The constants of the proposed relationship applied to the cooling run are given. The J-E characteristics along the three crystallographic axes were measured in the normal, incommensurate, commensurate and antiferroelectric phases. Hence, the type of conduction mechanism has been estimated. Parameters of Poole-Frenkel and Richardson-Schottky types of conduction mechanism have been determined. The effect of applied electric field on the conductivity measurement was also tested. Conductivity anomalies with different character were observed at the phase transition temperatures. The lnσ−1000/T dependence revealed thermal activation energy of conduction along the a-, b- and c-axes with different values in different phases of AZC.     

The role of hybridization on valence transitions in the spinless Falicov-Kimball model

The spinless Falicov-Kimball model with hybridization is studied in one dimension using small-cluster exact-diagonalization calculations. The resultant exact solutions are used to examine the f-state occupation n ^f as a function of f-level energy E _f, hybridization V and d-f interaction U. In addition, the phase diagram based on the finite-size scaling analysis of the single particle excitation energy is discussed both for the symmetric (E _f = 0) and unsymmetric (E _f ≠ 0) case. A number of remarkable results are found. (i) The f-electron occupation number as a function of E _f changes continuously, confirming renormalization-group results. No discontinuous transitions are observed at finite V. (ii) In the symmetric case the insulating state persists as the ground state for all nonzero V. (iii) Outside the symmetric point the hybridization stabilizes the metallic state for lower V and the insulating state for higher V. (iv) The metal-insulator transition takes place at V = V _c > 0. The values of the critical hybridization strength V _c are of order 10^?2.     

The Weiss model and the Landau–Khalatnikov model for the switching of ferroelectrics

It is shown that the molecular field theory by P. Weiss formally leads to the switching kinetics of ferroelectrics, which is described by the well-known Landau–Khalatnikov equation. The switching has a critical character, taking place only at E_a>E_c (E_a: external field, E_c: coercive field). The results are checked by computer simulations.     

Almost mobility edges and the existence of critical regions in one-dimensional quasiperiodic lattices

We study a one-dimensional quasiperiodic system described by the Aubry–André model in the small wave vector limit and demonstrate the existence of almost mobility edges and critical regions in the system. It is well known that the eigenstates of the Aubry–André model are either extended or localized depending on the strength of incommensurate potential V being less or bigger than a critical value V _c , and thus no mobility edge exists. However, it was shown in a recent work that for the system with V < V _c and the wave vector α of the incommensurate potential is small, there exist almost mobility edges at the energy E _c±, which separate the robustly delocalized states from “almost localized” states. We find that, besides E _c±, there exist additionally another energy edges E _c′±, at which abrupt change of inverse participation ratio (IPR) occurs. By using the IPR and carrying out multifractal analyses, we identify the existence of critical regions among |E _c±|?≤?|E|?≤?|E _c′±| with the mobility edges E _c± and E _c′± separating the critical region from the extended and localized regions, respectively. We also study the system with V > V _c , for which all eigenstates are localized states, but can be divided into extended, critical and localized states in their dual space by utilizing the self-duality property of the Aubry–André model.     

X-ray diffraction analysis and occurrence of multiple phases in Bi-Sr-Ca-Cu-O superconductors

Starting composition 1112 for Bi-Sr-Ca-Cu-oxide yields multiphase super-conductors with the proportion of constituent phases depending sensitively on the annealing temperature. The R-T curves show zero resistivity and the transition corresponding toT _c = 80 K phase prominently. However, indexing of X-ray diffraction peaks reveals presence of 80 K (lowT _c) as well as 108 K (highT _c) phase. The lowT _c phase thus corresponds to the orthorhombic structure with a unit cell ofa = 5.4Å,b = 27 Å andc = 30.56 Å. This is further understood to be composed of a pseudotetragonal cell ofa =b = 5.41 Å. The highT _c phase similarly pertains to the orthorhombic structure withc = 36 Å.     

Raman studies of lattice dynamics in 1T-TiSe2

Raman scattering measurements were carried out on 1T-TiSe₂ above and below the phase transition temperature. Below _c many new lines appear, which are the Γ-point phonon modes folded from the original zone boundary points L, M and A due to the formation of the 2a₀ × 2a₀ × 2c₀ superlattice. Among them the strong A_1g line at 119 cm^?1 and the E_g line at 78 cm^?1 at 11 K show softening, as the temperature approaches to T_c, but the modes become overdamped before the energies go to zero.     

Magnetic resonance spectrum of a two-phase state in single crystals of La0.7Pb0.3MnO3 lanthanum manganite

Two absorption lines are observed over a wide temperature range below T _c in the magnetic resonance spectrum of an La_0.7Pb_0.3MnO₃ single crystal. These lines correspond to two magnetic phases in the sample. The frequency-field dependence of spectra obtained in the range of microwave radiation frequencies 10–77 GHz allows these phases to be interpreted as ferromagnetic and paramagnetic phases. The phase volume ratio depends on the temperature and the magnitude of the external magnetic field. Features in the temperature behavior of parameters of the magnetic absorption line are observed in the region of the highest magnetic resistance of the sample. The results are interpreted within the mechanism of electronic phase separation.     

Internal rotation in methyl silane by avoided-crossing molecular-beam spectroscopy

The avoided-crossing molecular-beam electric-resonance technique was applied to methyl silane in the ground torsional state. A new type of anticrossing is introduced which breaks the torsional symmetry and obeys the selection rules ΔJ = 0, K = +1 /a3 ?1. For these “barrier” anticrossings, the values of the crossing fields E_c yield directly the internal rotation splittings; the E_c are independent of the difference (A-B) in the rotational constants. Such anticrossings were observed for J from 1 to 6. Studies were also conducted of several “rotational” anticrossings (J, K) = (1, ±1) /a3 (2, 0) for which E_c does depend on (A-B). The normal rotational transition (J, K) = (1, 0) ← (0, 0) was observed in the ground torsional state using the molecular beam spectrometer. The present data on CH₃²⁸SiH₃ were combined with Hirota's microwave spectra and analyzed with the torsion-rotation Hamiltonian including all quartic centrifugal distortion terms. In addition to evaluating B and several distortion constants, determinations were made of the moment of inertia of the methyl top I_α = 3.165(5) amu-Ų, the effective rotational constant A^eff = 56 189.449(32) MHz, and the effective height of the threefold barrier to internal rotation V₃^eff = 592.3359(73) cm^?1. The correlations leading to these two effective constants are discussed and the true values of A and V₃ are determined within certain approximations. For the isotopic species CH₃³⁰SiH₃, barrier and rotational anticrossings were observed. The isotopic changes in A and V₃ were determined, as well as an upper limit to the corresponding change in I_α.     

High pressure X-ray diffraction and electrical resistance study of the quasi-one-dimensional sulfide InV6S8

The ambient structural details and the results of room temperature high pressure angle dispersive X-ray diffraction and electrical resistance measurements on the quasi-one-dimensional sulfide, InV₆S₈, to a pressure of 25 GPa are reported. The material does not undergo a phase transition in this pressure range, though an anomaly in the c/a ratio has been observed around 10 Gpa. A fit of the Murnaghan equation of state to the V/V₀ versus pressure data, with the value of the derivative of B₀ with respect to pressure, B′₀, fixed at 4 has yielded a value of the bulk modulus, B₀, of 110 GPa. We also present data of the pressure dependence of the lattice constants, a and c, the ratio c/a, and the resistance at room temperature.     

Additional polymorphism and non-stoichiometry in AgF

A phase forming from B2 type AgF on decrease of pressure found recently by Vaidya and Kennedy has been studied by in situ X-ray diffraction. It is indexed as hexagonal with c = 6.226±0.45 Å and a = 3.246±.002 Å, Z = 2. This structure is probably inverse NiAs. Its pressure of formation is highly dependent on the samples history of pressure variation. All three phases, B1, B2 and hexagonal have been made to give X-ray patterns with each line split into two lines of equal intensity. We interpret this as a decomposition into two non-stoichiometric phases, one Ag rich and the other F rich. The conditions for the formation of these split phases are not always reproducible which suggests that this is a metastable phenomenon possibly due to pressure gradients on the sample. The splitting could, however, also be explained by equilibrium behavior.     

First-principles study of structural and thermodynamic properties of osmium

We employ the first-principles plane wave pseudopotential density functional theory method to calculate the equilibrium lattice parameters of osmium and the thermodynamic properties of hcp structure osmium. The obtained lattice parameters are in good agreement with the experimental data investigated up to 58.2 GPa using radial X-ray diffraction (RXRD) together with lattice strain theory in a diamond-anvil cell and the available theoretical data of others. Through the quasi-harmonic Debye model, the dependencies of the normalized lattice parameters a/a₀ and c/c₀ on pressure P, the normalized primitive volume V/V₀ on pressure P, the Debye temperature Θ_D and the heat capacity C_V on pressure P and temperature T, as well as the variation of the thermal expansion α with temperature and pressure are obtained successfully.     

Structural,optical and electrical properties of CuIn5Se8 and CuGa5Se8

Ingots of CuIn₅Se₈ and CuGa₅Se₈ were prepared by direct fusion of the stoichiometric mixture of the elements. The analysis of X-ray powder diffraction data showed the presence of one single phase with tetragonal structure for CuGa₅Se₈ and two phases with hexagonal and tetragonal structure for CuIn₅Se₈. The lattice parameters a and c were refined by means of the program NBS*AIDS83. The phase transition temperatures were obtained by Differential Thermal Analysis measurements performed on samples sealed in evacuated quartz ampoules. Transmittance measurements were used to determine the absorption coefficient α. The values of E_g were obtained from a plot of (αhν)² vs. hν. The electrical resistivity was measured from 10 to 400 K using a four-wire configuration. The activation energies were estimated from the Arrhenius plot of the resistivities.     

Effect of donor-acceptor defect pairs on the crystal structure of In and Ga rich ternary compounds of Cu-In(Ga)-Se(Te) systems

A comparative study of the effect of donor-acceptor defect pairs on the unit cell parameters a, c and V of the ordered defect compounds that are intermediate phases of the pseudo-binary [Cu₂(Se,Te)]_1−X[(In₂,Ga₂)(Se₃,Te₃)]_X system has been carried out. It is found that a, c and V decrease linearly with the increase in the fraction of cation vacancies to the total number of cation positions, m, or the fraction of the interacting donor-acceptor defect l per unit, respectively, in the chemical formula. The reduction in the unit cell dimensions is explained as due to the decrease in the effective cation radius r_eff caused by the increase in m or l or decrease in n. The linear dependence of r_eff on a, c, and V has important consequences. This behavior can be used to predict the unit cell parameters of other ODCs that may have chalcopyrite-related structure and have not been reported so far.     

Studies of lattice dynamics in 2HTaS2 by Raman scattering

Raman spectra are presented in the high and low temperature phases of 2H-TaS₂. In the normal phase at 380 K one A_1g- and two E_2g-modes have been observed at 400, 27 and 286 cm^-1, respectively. In the charge density wave state two extra peaks appear with strong scattering intensity in E_2g- symmetry and weak in A_1g-symmetry. The E_2g peak grows and hardens toward 50 cm^-1 with decreasing temperature. The temperature dependence is very similar to the E_2g-mode in 2H-TaSe₂ of similar 3a₀ × 3a₀ superstructure. Other peaks observed in 2H-TaSe₂ in the commensurate phase are not observed. This suggests the incommensurability of the charge density wave state in 2H-TaS₂.