Vacancy generation in silicon in the temperature range 100–633 K under electron irradiation

The processes of radiation defect formation in Si with 1 MeV electron irradiation in the temperature range 100–633 K have been investigated. It is established that the generation efficiency of vacancies λ_V increases with temperature, then starts to saturate at temperatures of 250 K and finally stays constant at T>300 K. It is shown that at high temperatures, the λ_V dependence can be caused by the additional scattering of “hot” interstitial atoms on acoustical and optical phonons, the numbers of which increase with the temperature. An explanation, based on the creation of quasi-molecule of “hot” interstitial and lattice atoms, is proposed.     

Structural phase transition in Bi2Te3 under high pressure

Structural change in Bi₂Te₃ under high pressure up to 16.6 GPa has been studied by powder x-ray diffraction. We observed two times of phase transitions at room temperature at the pressures of 8 and 14 GPa, respectively. According to our preliminary result on electrical resistance, it is reasonable to suppose that superconducting transition with T _c =2.8 K at the pressures of 10.2 GPa is observed in phase II. On the other hand, we found anomalies of the pressure dependences of lattice parameters and volume at around 2 GPa, which probably means the change in electrical structure on the Fermi surface.     

Changes produced in etching parameters of CR-39 by high-dose pre- and post-γ irradiation

The effect of post- and pre-high doses of γ–radiation in CR-39 plastic detectors has been studied in the dose range of 3×10¹?10⁶ Gy. Some properties like bulk-etch rate (V _B), track-etch rate (V _T), sensitivity (V _T/V _B) and efficiency have been found out for different gamma doses from a ⁶⁰Co source in CR-39. It is found that V _B and V _T remain almost invariant up to gamma doses of 10⁴ Gy. Then they start increasing slowly till 10⁵ Gy. Between 10⁵ Gy and 10⁶ Gy there is a sharp increase of V _B and V _T values for pre- and post-gamma exposed samples. The present data are compared with the previous literature.     

Pyroelectric properties of the triglycine sulphate crystal formerly influenced by a transverse electric field

Measurements of the hysteresis loop and pyroelectric current density have been carried out. It has been shown that the function describing the remanent polarization decay over time generated by a prolonged transverse electric field is for TGS qualitatively the same as for other uniaxial ferroelectrics (TGSe, Rochelle salt), regardless of the fact that different electrode–sample systems were used. A prolonged application of an electric potential V_s at temperature T = T_A < T_C (T_C is the critical temperature of the paraelectric–ferroelectric phase transition) to a side ring electrode of a round plate sample changes pyroelectric properties of TGS and leads to the memory effect. For T < T_A, the polarization P values obtained by time integration of electric current density measured after V_s disconnection differ from those measured before V_s application by a constant value, and therefore, the first derivative ?P/?T remains unchanged provided that the temperature T_A is not exceeded.     

Br NQR relaxation of the mixed-valence compound (NH4)4SbIIISbVBr12

⁸¹Br NQR measurements of the mixed-valence compound (NH₄)₄Sb^III Sb^VBr₁₂, which has Sb^VBr₆ ^? and Sb^IIIBr₆ ^3? octahedra in different oxidation states in the tetragonal pseudo-K₂PtCl₆ structure, were carried out by pulse method in the temperature range between 80 and 300 K. The phase transition temperature of T _c = 212 K was redetermined. The T ₁ values are quite different between Sb^VBr₆ ^? and Sb^IIIBr₆ ^3? octahedra. For all resonance lines T ₁ minima were observed at T _c. The T ₁ behavior at T _c was explained by a softening of the rotary lattice mode around a principal axis of each octahedron along the c axis of the crystal. The distinctive feature in the temperature dependence of both ⁸¹Br NQR frequencies and T ₁ values for each anion indicates that the static rotation may occur for Sb^VBr₆ ^? but not for Sb^IIIBr₆ ^3? at T _c in the low temperature phase.     

Incommensurate Phases of the MgSiF6·6H2O Crystals: EPR and Group-Theoretical Studies

The group-theoretical study of the structural phase transition to incommensurate state of MgSiF₆·6H₂O crystals, revealed by the electron paramagnetic resonance (EPR) method, as well as analysis of the EPR results, are presented. The consideration of temperature dependences of Mn²⁺ admixture ion EPR spectrum symmetry and parameters leads to the conclusion that at T _i1 = 370 ± 0.3 K they undergo second-order structural phase transition to incommensurately modulated state, the order parameter of this transition may be the angle of [Mg(H₂O)₆]²⁺ octahedra rotation around crystal C ₃ axis. At temperature decreasing below T _i1 the gradual transformation of plane-wave modulation of lattice displacements into soliton mode occurs, which is interrupted by the first-order phase transition at T _i2 = 343 ± 0.3 K accompanied by abrupt decrease in modulation amplitude. At T _c = 298.5 ± 0.3 K the first-order improper ferroelastic phase transition into monoclinic phase occurs. The group-theoretical analysis of the phase transition at T _i1 in the investigated crystals, carried out for the first time, has shown that the existence of the incommensurately modulated phase is conditioned by the fundamental reasons (presence of Lifshitz invariant). The conclusions of this analysis on the nature of order parameter, the structural motifs of incommensurate phase and the possible character of temperature evolution of the structure are in agreement with the EPR investigation data.     

Equation of state of liquid Fe–17 wt%Si to 12 GPa

Equation of state (EOS) of liquid Fe–17 wt%Si has been investigated at a temperature of 1773 K and pressures up to 12 GPa by the sink/float technique using composite spheres. The EOS of liquid Fe–17 wt%Si, in the form of the second order Birch–Murnaghan equation, produces K _0T=68±2 GPa when K′_0T=4.0. Considering the effect of temperature and pressure on K _0T, extrapolation of this EOS to Earth's outer core conditions reveals that the addition of Si to liquid Fe decreases its density ρ and increases its compressional wave velocity V _P , indicating that Si is a possible light element candidate in the outer core. The possible existence of Si in the cores of other planetary bodies is also discussed.     

EPR Study of the Vanadium Ions in Mg2SiO4 Crystal

Vanadium-doped forsterite crystal has been studied with X-band electron paramagnetic resonance (EPR) spectroscopy. The sample was grown by the Czochralski technique in an argon atmosphere with 2 vol% of hydrogen. The EPR spectrum of the sample at T = 15 K is predominantly represented by the V⁴⁺ ion signals that possess a characteristic eight-line hyperfine structure and are observed close to g = 2. The observation of the two magnetically nonequivalent centers in the angular dependence in the (ab) crystal plane and one center in the (ac) and (bc) planes, combined with the published optical spectroscopy data, unambiguously show that the V⁴⁺ ions are located at the silicon lattice site. Principal values of the hyperfine A and g-tensor and magnetic axes orientations of the V⁴⁺ centers have been determined. The orientation disorder of the V⁴⁺ centers has been found around the crystalline c axis but not in the (ab) crystal plane. The angular variation of the hyperfine component linewidth is described best with a disorder range of ±3.0°.     

Study of anti-clockwise bipolar resistive switching in Ag/NiO/ITO heterojunction assembly

The anti-clockwise bipolar resistive switching in Ag/NiO/ITO (Indium–Tin–Oxide) heterojunctional thin film assembly is investigated. A sequential voltage sweep in 0 → V _max → 0 → ?V _min → 0 order shows intrinsic hysteresis behaviour and resistive switching in current density (J)–voltage (V) measurements at room temperature. Switching is induced by possible rupture and recovery of the conducting filaments in NiO layer mediated by oxygen ion migration and interfacial effects at NiO/ITO junction. In the high-resistance OFF-state space charge limited current passes through the filamentary path created by oxygen ion vacancies. In OFF-state, the resistive switching behaviour is attributed to trapping and detrapping processes in shallow trap states mostly consisting of oxygen vacancies. The slope of Log I vs Log V plots, in shallow trap region of space charge limited conduction is ~2 (I ∝ V ²) followed by trap-filled and trap-free conduction. In the low-resistance ON-state, the observed electrical features are governed by the ohmic conduction.     

Synthesis and characterization of the new high pressure phases ACu3 V4O12(A=Gd,Tb, Er)

New ACu₃V₄O₁₂ (A=Gd, Tb, Er) phases have been prepared at high pressure and high-temperature conditions (P～8–9 GPa, T～1000°C) in a toroid-type high pressure cell. These compounds crystallize in the cubic symmetry with a perovskite-like structure. At ambient pressure, they are paramagnetic and have activation-type conductivity. The effect of high pressure (10–50 GPa) on the electrical properties of the materials was analyzed in the temperature range from 78 to 300 K. Pressure ranges of the transition from activation type to metallic conductivity have been determined. The crystal structure of ACu₃V₄O₁₂ (A=Gd, Tb, Er) was found to be stable up to 50 GPa.     

Coupling of orientational and translational modes in solid C60 and C70

The orientational phase transitions in solid C₆₀ and C₇₀ are accompanied by quite different anomalies in the crystalline strains. In solid C₆₀ the phase transition Fm3m→Pa3 is primarily an orientational effect (antiferro-rotational), which is driven by the condensation of orientational modes belonging to X₅ ⁺ irreducible representation (irreps) of Fm3m. These modes are the primary order parameters (oops) and their number is equal to the number of irreps of T_2g and T_1g symmetry within the manifolds under consideration. Taking into account irreps up to the manifold 1=12, we have studied the rotation-rotation-translation (RRT) coupling between the oops and the lattice displacements. We have investigated the resulting lattice contraction and the change of the elastic constant c₁₁ at the phase transition. In solid C₇₀ (fcc-phase) we investigate the bilinear coupling of orientational fluctuations of T_2g symmetry to transverse acoustic lattice displacements. This coupling is the driving mechanism for the ferroelastic phase transition Fm3m → R3m. Finally we investigate the transition from the rhombohedral phase to a low temperature monoclinic phase. This transition in antiferro-rotational.     

First-principles study of structural,elastic, electronic and thermodynamic properties of topological insulator Bi2Se3 under pressure

The structural, elastic, electronic and thermodynamic properties of the rhombohedral topological insulator Bi₂Se₃ are investigated by the generalized gradient approximation (GGA) with the Wu–Cohen (WC) exchange-correlation functional. The calculated lattice constants agree well with the available experimental and other theoretical data. Our GGA calculations indicate that Bi₂Se₃ is a 3D topological insulator with a band gap of 0.287 eV, which are well consistent with the experimental value of 0.3 eV. The pressure dependence of the elastic constants C_ij, bulk modulus B, shear modulus G, Young’s modulus E, and Poisson’s ratio σ of Bi₂Se₃ are also obtained successfully. The bulk modulus obtained from elastic constants is 53.5 GPa, which agrees well with the experimental value of 53 GPa. We also investigate the shear sound velocity V_S, longitudinal sound velocity V_L, and Debye temperature Θ_E from our elastic constants, as well as the thermodynamic properties from quasi-harmonic Debye model. We obtain that the heat capacity C_v and the thermal expansion coefficient α at 0 GPa and 300 K are 120.78 J mol^?1 K^?1 and 4.70 × 10^?5 K^?1, respectively.     

Effect of indium doping on the electrical switching behaviour of Ge–Te glasses

Bulk Ge₁₅Te_85?x In _x (1?≤?x?≤?11) series of glasses have been found to exhibit a threshold switching behaviour for an input current of 2?mA. An initial decrease is seen in the switching voltages (V _T) with the addition of indium, which is due to the higher metallicity of indium. An increase is seen in V _T above 3 at.% of indium, which proceeds until 8 at.%, with a change in slope (lower to higher) seen around 7 at.%. Beyond x?=?8, a reversal in trend is exhibited in the variation of V _T, with a well-defined minimum around x?=?9 at.%. Based on the composition dependence of V _T, it is proposed that Ge₁₅Te_85?x In _x glasses exhibit an extended rigidity percolation threshold. The composition, x?=?3, at which the V _T starts to increase and the composition, x?=?7, at which a slope change is exhibited correspond to the onset and completion, respectively, of the extended stiffness transition. Thermal studies and photoconductivity measurements also support the idea of an extended rigidity percolation in Ge₁₅Te_85?x In _x glasses. In addition, the minimum seen in V _T at x?=?9 is associated with the chemical threshold (CT) of this glassy system.     

Weak itinerant ferromagnetism and clean superconductivity in Y9Co7

We present low-temperature magnetic properties for a high-quality polycrystalline sample of the first ferromagnetic superconductor Y₉Co₇. The results of susceptibility and magnetization measurements show the coexistence of a weak itinerant ferromagnetic order with a Curie temperature of T_C ? 4.5 K and superconductivity below T_S = 3 K. Several electronic quantities and parameters characterizing the superconducting and normal state are calculated within the Ginzburg–Landau–Abrikosov–Gorkov theory. The data reveal clean limit superconductivity in Y₉Co₇ due to the good chemical purity and structural order of the specimen.     

Theoretical investigations of the structural,electronic and optical properties of Hg1−xCdxTe alloys

The structural, electronic and optical properties of mercury cadmium telluride (Hg_1?xCd_xTe; x = 0.0, 0.25, 0.5, 0.75) alloys are studied using density functional theory within full-potential linearized augmented plane wave method. We used the local density approximation (LDA), generalized gradient approximation (GGA), hybrid potentials, the modified Becke–Johnson (LDA/GGA)-mjb and Hubbard-corrected functionals (GGA/LDA + U), for the exchange-correlation potential (E_ex). We found that LDA functional predicts better lattice constants than GGA functional, whereas, both functionals fail to predict the correct electronic structure. However, the hybrid functionals were more successful. For the case of HgTe binary alloy, the GGA + U functional predicted a semi-metallic behaviour with an inverted band gap of ?0.539 eV, which is closest to the experimental value (?0.30 eV). Ternary alloys, however, are found to be semiconductors with direct band gaps. For the x = 0.25 and 0.50, the best band gaps are found to be 0.39 and 0.81 eV using LDA-mbj functional, whereas, the GGA-mbj functional predicted the best band gap of 1.09 eV for Hg_0.25Cd_0.75Te alloy, which is in a very good agreement with the experimental value (1.061 eV). The optical properties of the alloys are obtained by calculating the dielectric function ?(ω). The peaks of the optical dielectric functions are consistent with the electronic gap energies of the alloys.     

Pressure effects on structural,elastic and electronic properties of BaZnO2: first-principles study

The structural, elastic and electronic properties of BaZnO₂ under pressure are investigated by the plane wave pseudopotential density functional theory (DFT). The calculated lattice parameters and unit cell volume of BaZnO₂ at the ground state are in good agreement with the available experimental data and other theoretical data. The pressure dependences of elastic constants C_ij, bulk modulus B, shear modulus G, B/G, Poisson’ s ratio σ, Debye temperature Θ and aggregate acoustic velocities V_P and V_S are systematically investigated. It is shown that BaZnO₂ maintains ductile properties under the applied pressures. Analysis for the calculated elastic constants has been made to reveal the mechanical stability and mechanical anisotropy of BaZnO₂. At the ground state, the calculated compressional and shear wave velocities are 8.26 km/s and 1.81 km/s, respectively, and the Debye temperature Θ is 240.8 K. The pressure dependences of the density of states and the bonding property of BaZnO₂ are also investigated.     

高压下TiC的弹性、电子结构及热力学性质的第一性原理计算

利用基于密度泛函理论的第一性原理平面波赝势方法 并结合准谐徳拜模型研究了NaCl结构的TiC在高压下的弹性性质、电子结构和热力学性质. 计算所得零温零压下的晶格常数、体弹模量及弹性常数与实验值符合得很好. 零温下弹性常数和弹性模量随压强增大而增大. 通过态密度和电荷密度的分析, Ti-C键随压强增大而增强. 运用准谐德拜模型, 成功计算了TiC在高温高压下的体弹模量、熵、热膨胀系数、徳拜温度、 Grüneisen参数和比热容. 结果表明压强对体弹模量、热膨胀系数和徳拜温度的影响大于温度对其的影响. 热容随着压强升高而减小, 在高温高压下, 热容接近Dulong-Petit极限.     

Ab initio study on the high superconducting transition temperature in calcium under high pressure

For calcium in the phases IV and V, we estimated the superconducting transition temperature T _c by the use of the Allen–Dynes formula. Setting the effective screened Coulomb repulsion constant μ* at 0.1 in the formula, we obtained T _c =23.42 K at 100 GPa for Ca-IV and T _c =15.87 K at 120 GPa for Ca-V. In order to clarify the origin of such high values of T _c , first, we investigated the band character of electrons and found that the high T _c is not necessarily related to the so called s–d transfer. Then we analyzed the electron–phonon coupling at each phonon mode in Ca-V where the highest T _c in elements has been experimentally observed. As a result, we discovered that an optical mode at the Γ point has the strongest electron–phonon coupling. Such phonon mode can exist only in the complex crystal structure of Ca-V, and the result shows that the high T _c seems to be closely linked with the complex crystal structures like Ca-IV and Ca-V.     

Room temperature magnetocaloric effect in Pr1.75Sr1.25Mn2O7 double-layered perovskite manganite system

Abstract

In this work, we have studied on double-layered perovskite (Ruddlesden–Popper) manganite structure in Pr_1.75Sr_1.25Mn₂O₇ synthesised by sol–gel method. The crystal structure of the double-layered perovskite is found as tetragonal from the X-ray diffraction analysis with I4/mmm space group. A high Curie temperature, T_C = 305 K is observed from the temperature dependence of magnetisation measurement. The isothermal magnetisation curves showed that magnetic phase transition is second order due to the positive slope of the Arrott plots. Maximum magnetic entropy change (ΔS_M) and adiabatic temperature change (ΔT_ad) values are calculated as 3.99 J kg^?1 K^?1 and 2.1 K under external magnetic field of 70 kOe, respectively. Since our double-layered perovskite manganite sample has desired T_C value and relatively high ΔS_M, it can be a potential candidate as a magnetocaloric material for room temperature magnetic cooling systems.     

The quadrupole interaction of100Rh in various intermetallic compounds of palladium

The nuclear quadrupole interaction of the 75 keV excited state of¹⁰⁰Rh in the ordered intermetallic compounds PdHg, PdPb₂ PdSb and PdTe was measured. Using an estimate for the nuclear quadrupole moment of the 75 keV state in¹⁰⁰Rh and point ion lattice sums for the lattice electric field gradient (EFG) at the Rh site, the electronic contributionV _zz ^el to the total EFG was derived.V _zz ^el was found to be correlated with the average valence electron concentration in the compounds studied. In the case of PdPb₂, the temperature dependence of the quadrupole interaction was also studied and found not to follow theT ^3/2 rule which is observed in virtually all pure noncubic metals.Work partially supported by U.S. Department of Energy.