Thermal conductivity of systems with a gap in the phonon spectrum

An original theoretical model for describing the low-temperature thermal conductivity in systems with a region of forbidden values(a gap) in the phonon spectrum is proposed. The model is based on new experimental results on the temperature dependence of the phonon diffusion coefficient in nanoceramics and dielectric glasses which showed a similar anomalous behavior of the diffusion coefficient in these systems that may be described under the assumption of a gap in the phonon spectrum. In this paper, the role of the gap in low-temperature behavior of the thermal conductivity, κ(T), is analyzed. The plateau in the temperature dependence of the thermal conductivity is shown to correlate with the position and the width of the gap. The temperature dependence of thermal conductivity of such systems when changing the scattering parameters related to various mechanisms is studied. It is found that the umklapp process(U-processes) involving low-frequency short-wavelength phonons below the gap forms the behavior of the temperature dependence of thermal conductivity in the plateau region. A comparison of the calculated and experimental results shows considerable possibilities of the model in describing the low-temperature thermal conductivity in glass-like systems.     

Phase Transition of FeS in Terms of In-Situ Resistance Measurement

Electrical properties of stoichiometric iron sulfide （FeS） are investigated under high pressure with a designed diamond anvil cell. The process of phase transition is reflected by changing the electrical conductivity under high pressure, and the conductivity of FeS with the NiAs structure is found to be much smaller than other phases. Two new phase transitions without structural change are observed at 34.7 GPa and 61.3 GPa. The temperature dependence of the conductivity is found to be similar to that of a semiconductor when the pressure is higher than 35 GPa     

In-Situ Conductivity Measurement of BaF2 under High Pressure and High Temperature

We perform the in-situ conductivity measurement on BaF2 at high pressure using a microcircuit fabricated on a diamond anvil cell. The results show that BaF2 initially exhibits the electrical property of an insulator at pressure below 25 GPa, it transforms to a wide energy gap semiconductor at pressure from 25 to 30 GPa, and the conductivity increases gradually with increasing pressure from 30 GPa. However, the metallization predicted by theoretical calculation at 30-33 GPa cannot be observed. In addition, we measure the temperature dependence of the conductivity at several pressures and obtain the relationship between the energy gap and pressure. Based on the experimental data, it is predicted that BaF2 would transform to a metal at about 87 GPa and ambient temperature. The conductivity of BaF2 reaches the order of 10^-3Ω^-1 cm^-1 at 37 GPa and 2400 K, the superionic conduction is not observed during the experiments, indicating the application of pressure elevates greatly the transition temperature of the superionic conduction.     

Inverted V-shaped evolution of superconducting temperature in SrBC under pressure

Based on density functional first-principles calculations and anisotropic Eliashberg equations, we have investigated the electronic structure, lattice dynamics, and phonon-mediated superconductivity in newly synthesized layered compound Sr BC under pressure. Different from Li BC and Mg B2, our calculations surprisingly reveal that Sr BC is isotropic in compressibility, due to the accumulation of substantial electrons in the interstitial region. We find that the Sr phonons strongly couple with B-2 pz orbital and the interstitial states, giving rise to a two-gap superconductivity in Sr BC, whose transition temperature shows an inverted V-shaped dependence on pressure. The maximal transition temperature is about 22 K at50 GPa. On both sides of 50 GPa, the transition temperature exhibits quasi-linear variation with positive and negative slopes, respectively. Such a variation of transition temperature is infrequent among phonon-mediated superconductors. The competition between enhanced electron–phonon matrix element and hardened phonons plays an essential role in governing the behavior of the critical temperature.     

First-principles investigation on the elastic stability and thermodynamic properties of Ti₂SC

Using Vanderbilt-type plane-wave ultrasoft pseudopotentials within the generalized gradient approximation(GGA) in the frame of density functional theory(DFT),we have investigated the crystal structures,elastic,and thermodynamic properties for Ti2SC under high temperature and high pressure.The calculated pressure dependence of the lattice volume is in excellent agreement with the experimental results.The calculated structural parameter of the Ti atom experienced a subtle increase with applied pressures and the increase suspended under higher pressures.The elastic constants calculations demonstrated that the crystal lattice is still stable up to 200 GPa.Investigations on the elastic properties show that the c axis is stiffer than the a axis,which is consistent with the larger longitudinal elastic constants(C 33,C 11) relative to transverse ones(C 44,C 12,C 13).Study on Poisson’s ratio confirmed that the higher ionic or weaker covalent contribution in intra-atomic bonding for Ti2SC should be assumed and the nature of ionic increased with pressure.The ratio(B/G) of bulk(B) and shear(G) moduli as well as B/C 44 demonstrated the brittleness of Ti2SC at ambient conditions and the brittleness decreased with pressure.Moreover,the isothermal and adiabatic bulk moduli displayed opposite temperature dependence under different pressures.Again,we observed that the Debye temperature and Gru¨neisen parameter show weak temperature dependence relative to the thermal expansion coefficient,entropy,and heat capacity,from which the pressure effects are clearly seen.     

First-principles investigation on the elastic stability and thermodynamic properties of Ti2SC

Using Vanderbilt-type plane-wave ultrasoft pseudopotentials within the generalized gradient approximation（GGA） in the frame of density functional theory（DFT）,we have investigated the crystal structures,elastic,and thermodynamic properties for Ti2SC under high temperature and high pressure.The calculated pressure dependence of the lattice volume is in excellent agreement with the experimental results.The calculated structural parameter of the Ti atom experienced a subtle increase with applied pressures and the increase suspended under higher pressures.The elastic constants calculations demonstrated that the crystal lattice is still stable up to 200 GPa.Investigations on the elastic properties show that the c axis is stiffer than the a axis,which is consistent with the larger longitudinal elastic constants（C 33,C 11） relative to transverse ones（C 44,C 12,C 13）.Study on Poisson＇s ratio confirmed that the higher ionic or weaker covalent contribution in intra-atomic bonding for Ti2SC should be assumed and the nature of ionic increased with pressure.The ratio（B/G） of bulk（B） and shear（G） moduli as well as B/C 44 demonstrated the brittleness of Ti2SC at ambient conditions and the brittleness decreased with pressure.Moreover,the isothermal and adiabatic bulk moduli displayed opposite temperature dependence under different pressures.Again,we observed that the Debye temperature and Gru篓neisen parameter show weak temperature dependence relative to the thermal expansion coefficient,entropy,and heat capacity,from which the pressure effects are clearly seen.     

Investigation of the free volume and ionic conducting mechanism of poly（ethylene oxide）-LiClO_4 polymeric electrolyte by positron annihilating lifetime spectroscopy

The positron annihilation lifetime and ionic conductivity are each measured as a function of organophilic rectorite（OREC） content and temperature in a range from 160 K to 300 K.According to the variation of ortho-positronium（o-Ps） lifetime with temperature,the glassy transition temperature is determined.The continuous maximum entropy lifetime（MELT） analysis clearly shows that the OREC and temperature have important effects on o-Ps lifetime and free volume distribution.The experimental results show that the temperature dependence of ionic conductivity obeys the Vogel-Tammann-Fulcher（VTF） and Williams-Landel-Ferry（WLF） equations,implying a free-volume transport mechanism.A linear least-squares procedure is used to evaluate the apparent activation energy related to the ionic transport in the VTF equation and several important parameters in the WLF equation.It is worthwhile to notice that a direct linear relationship between the ionic conductivity and free volume fraction is established using the WLF equation based on the free volume theory for nanocomposite electrolyte,which indicates that the segmental chain migration and ionic migration and diffusion could be explained by the free volume theory.     

Investigation of the free volume and ionic conducting mechanism of poly（ethylene oxide）-LiClO₄ polymeric electrolyte by positron annihilating lifetime spectroscopy

The positron annihilation lifetime and ionic conductivity are each measured as a function of organophilic rectorite(OREC) content and temperature in a range from 160 K to 300 K.According to the variation of ortho-positronium(o-Ps) lifetime with temperature,the glassy transition temperature is determined.The continuous maximum entropy lifetime(MELT) analysis clearly shows that the OREC and temperature have important effects on o-Ps lifetime and free volume distribution.The experimental results show that the temperature dependence of ionic conductivity obeys the Vogel-Tammann-Fulcher(VTF) and Williams-Landel-Ferry(WLF) equations,implying a free-volume transport mechanism.A linear least-squares procedure is used to evaluate the apparent activation energy related to the ionic transport in the VTF equation and several important parameters in the WLF equation.It is worthwhile to notice that a direct linear relationship between the ionic conductivity and free volume fraction is established using the WLF equation based on the free volume theory for nanocomposite electrolyte,which indicates that the segmental chain migration and ionic migration and diffusion could be explained by the free volume theory.     

First-principles investigation of the electronic, elastic and thermodynamic properties of VC under high pressure

An investigation of the electronic,elastic and thermodynamic properties of VC under high pressure has been conducted using first-principles calculations based on density functional theory (DFT) with the plane-wave basis set,as implemented in the CASTEP code. At elevated pressures,VC is predicted to undergo a structural transition from a relatively open NaCl-type structure to a more dense CsCl-type one. The predicted transition pressure is 520 GPa. The elastic constant,Debye temperature and heat capacity each as a function of pressure and/or temperature of VC are presented for the first time.     

Dielectric Properties of Fine-Grained BaTiO3 Ceramics under High Pressure

We investigate the temperature dependence of the dielectric constant of BaTiO3 ceramic with coarse to nanograin size under different hydrostatic high pressures up to 5000 bar in the range between room temperature and 200℃. The ferroelectric-to-paraelectric phase transition temperatures Tc are determined from the peak of dielectric constant versus temperature. The values of average grain-size are estimated from the SEM images. It is found that the magnitude of dTc/dp varies considerably from sample to sample depending on grain size. The Curie point Tc of the sample with small grain size decreases more sharply than that of samples with larger one.     

The electrical properties of HgTe and HgSe under very high pressure

The electrical properties of HgTe and HgSe have been investigated at pressures up to 200 kbar in an octahedral apparatus. Measurements of the electrical resistivity at room temperature showed that, beyond the well-known transition from the semimetallic to semiconductive state, both become metallic, at 84 kbar and 155 kbar, respectively. The energy gap at various fixed pressures was obtained from the resistance-temperature relationships. The energy gap of semiconducting HgTe decreases monotonically with pressure, the coefficient being ?l.53 × 10^?5$\text{eV}\text{bar}$. The energy gap of HgSe is rather insensitive to pressures up to 75 kbar, above which it decreases continuously ($\text{dE}\text{dP}$ = ?1.59 × 10^?5$\text{eV}\text{bar}$) before vanishing around 150 kbar. At high pressures the temperature coefficient of the resistance in the metallic state is 3.25 ~ 4.70 × $\text{10}{}^{\mathrm{?3}}\text{deg}$ for HgTe, and 5.7 ~ 5.9 × $\text{10}{}^{\mathrm{?3}}\text{deg}$ for HgSe.     

Phase transitions investigation in ZnTe by thermoelectric power measurements at high pressure

The pressure-induced phase transitions were studied in ZnTe by the thermoelectric power (S) technique. For the high-pressure trigonal phase P3₁21 cinnabar the large thermopower values S≈+400 correspond to semiconductor hole conductivity. During a transition into the orthorhombic structure Cmcm the value of S dropped by 40-50 times indicating metallic hole conductivity, like in the high pressure phases of other chalcogenides of II Group (HgSe, HgTe, CdTe) with Cmcm structure. In a transient region between the trigonal and orthorhombic phase (especially under decreasing pressure) a novel phase has been observed with a negative value of S. By analogy with other Zn and Cd chalcogenides whose NaCl phases have an electron type of conductivity the phase observed may have a NaCl structure.     

Thermoelectric properties of the trigonal and orthorhombic modifications of zinc telluride

Thermoelectric measurements are performed to study the phase transformations occurring in ZnTe under high pressure. It is shown that the thermoelectric power S of the cinnabar trigonal phase corresponds to a semiconductor with a hole-type conduction. In the Cmcm orthorhombic phase, the value of S≈+10 μV/K and the sign of the thermoelectric power testify to the metallic hole-type conduction, as in the high-pressure phases of other Group II chalcogenides (HgSe, HgTe, CdTe) with similar crystal lattices. In the transition region between the trigonal and orthorhombic phases, the pressure dependence of the thermoelectric power is found to exhibit an anomaly (a sharp dip), which leads to a change in the sign of S under decreasing pressure. This feature may presumably be related to the formation of the intermediate phase with the NaCl structure, which has an electron-type conduction in other zinc and cadmium chalcogenides.     

Metal-insulator transition in a HgTe quantum well under hydrostatic pressure

The 2D semimetal in a 20 nm (100) HgTe quantum well is characterized by a comparatively low overlap between the conduction and the valence bands induced by lattice mismatch. In the present paper we report the results of transport measurements in this quantum well under hydrostatic pressure of 14.4 kbar. By applying pressure we have further reduced the band overlap, thereby creating favorable conditions for the formation of the excitonic insulator state. As a result, we observed that the metallic-like temperature dependence of the conductivity at lowering temperature sharply changes to the activated behavior, signaling the onset of an excitonic insulator regime.     

On the behaviour of TSeF-TCNQ under pressure

We report b-axis electrical conductivity data for TSeF-TCNQ single crystals from 12 to 300 K under hydrostatic pressures up to 9 kbar. The single anomaly visible in the conductivity at 29 K and the low temperature conductivity gap rise under pressure at the same rate of ～ 6% kbar^-1. It has been found that the pressure dependence of the metal-insulator phase transition is qualitatively consistent with a mean field formulation of the Peierls transition. A Gruneisen constant of 0.64 for TSeF-TCNQ has been derived from this pressure study together with recent optical and compressibility investigations. The pressure dependence of the conductivity anisotropies at room temperature in TSeF-TCNQ and TTF-TCNQ are reported. The magnitude of the anisotropies in the two compounds are found to be essentially the same. The striking result, however, is that the anisotropies in both compounds are found to be independent of pressure up to 9 kbar.     

High pressure transport properties of the topological insulator Bi2Se3

We report x-ray diffraction, electrical resistivity, and magnetoresistance measurements on Bi2Se3 under high pressure and low temperature conditions. Pressure induces profound changes in both the room temperature value of the electrical resistivity as well as the temperature dependence of the resistivity. Initially, pressure drives Bi2Se3 toward increasingly insulating behavior and then, at higher pressures, the sample appears to enter a fully metallic state coincident with a change in the crystal structure. Within the low pressure phase, Bi2Se3 exhibits an unusual field dependence of the transverse magnetoresistance Δρ(xx) that is positive at low fields and becomes negative at higher fields. Our results demonstrate that pressures below 8 GPa provide a non-chemical means to controllably reduce the bulk conductivity of Bi2Se3.     

Highconducting oxide ceramics bimevox: Synthesis, structure, and properties

Materials on the basis of BIMEVOX compounds which are stable within wide concentration and temperature regions have been obtained. Refinement of crystal structure of different BIMEVOX modifications obtained at different temperatures and partial oxygen pressures has been carried out. The most promising solid solutions have been identified according to total conductivity value as well as to linearity of conductivity dependence on temperature and independence of that on partial oxygen pressure.     

On the dielectric function in zero-gap semiconductors

The q and ω dependent dielectric function is examined in the random phase approximation for zinc-blende type, zero-gap semiconductors such as HgTe or HgSe. A detailed analysis of the properties of this function based on the analytical formulae obtained for the case of a highly degenerate free-electron gas is performed. In the limiting cases of the static and dynamic dielectric functions a comparison to previous theories is given.     

Temperature study of interband Γ6→Γ8 magnetoabsorption in HgSe

The magnetoabsorption experiments have been performed on HgSe samples at several temperatures between 10 and 80 K in magnetic fields up to 70kG. Because of an anomalous structure of the Γ₆ valence band, which is due to the small value of the spin orbit splitting Δ, several anomalous features have been observed. The interpretation of the results is based on the many level model of Pidgeon and Brown. A set of band parameters and the energy gap dependence on temperature has been found.