Structural,elastic, electronic,phonon and thermal properties of Ir3Ta and Rh3Ta alloys

We have studied the structural, elastic, electronic, phonon and thermodynamic properties of Ir₃Ta and Rh₃Ta alloys, using ab initio calculations. For the L1₂ phase, we report the calculated lattice constants, bulk modulus and elastic constants, and these values are compared with previously published values. We also derive the elastic constants from the values of the slopes of the acoustic branches in the phonon dispersion curves. The band structures show that both materials are metallic. The phonon dispersion curves, and their corresponding total and projected densities of states, are obtained using a linear response in the framework of the density functional perturbation theory. The specific heat capacity at constant volume and different temperatures is calculated, and this aspect is discussed using the quasi-harmonic approximation.     

Ab-initio study of the structural,electronic, elastic and vibrational properties of HfX (X = Rh,Ru and Tc)

The structural, elastic, electronic and phonon properties of HfX (X = Rh, Ru and Tc) in the caesium-chloride phase have been investigated using the density functional theory within the generalized gradient approximation. The optimized lattice constant (a₀), bulk modulus (B) and the elastic constants (C_ij) are evaluated. The results are in a good agreement with the available experimental and theoretical data in the literature. Electronic band structures and densities of states have been derived for these compounds. The present band structure calculations indicate that the phases of caesium-chloride HfX (X = Rh, Ru and Tc) compounds are metals. Phonon dispersion curves and their corresponding total and projected density of states have been obtained using the direct method. The phonon spectra suggest that these compounds are dynamically stable in the caesium-chloride phase.     

Phase stability of Al3Nb as a function of nickel additions

Abstract

Phase stability of the intermetallic compound Al₃Nb is investigated as a function of nickel additions by band structure calculations based on an extended Hueckel tight-binding method. With this method, the electronic structure and total energies of the Al_6-n -Ni _n Nb₂ compounds (where n is an integer from 0 to 6) are calculated for both D0₂₂ and L1₂ structures under the assumption that nickel substitutes for aluminium. The electronic total energies obtained from integration of the energy states of all electrons considered have shown that the D0₂₂ structure is stable in the binary Al₃Nb compound as compared with the L1₂ structure; conversely, the L1₂ structure is stable for compounds with n values greater than 1. These calculations are in good agreement with X-ray diffraction results reported by Schubert and co-workers. Differences in the electronic total energy per atom between D0₂₂ and L1₂ are - 0·79 eV and 0·56 eV for n equal to 0 and 2, respectively.     

Crystal structure of 1–2–3 superconductor precursor material: Vacancy distribution and lattice relaxation

Abstract

The crystal structure of tetragonal YBa₂Cu₃O_7-δ, with δ close to the critical composition for the tetragonal–orthorhombic transition, has been refined. The oxygen deficiency δ = 0·65(10) is accommodated by both the O(1) and O(2) sites which coordinate the ‘square planar’ Cu(1) site. Structural relaxation around the vacancies is indicated by large anisotropic Debye-Waller ellipsoids in the structural layer formed by these atomic sites. The Y, Ba, Cu(2) and O(3) sites are not involved in the relaxation mechanism. On comparing this structure with the δ ≈ 0 and δ ≈ 1 end-members, we find that with decreasing oxygen content of the structure the Cu(2) valence type transforms from square-pyramidal character towards square-planar character. This effect gives the main contribution to the increase of the c ₀ lattice constant with decreasing oxygen content.     

Hybridization-induced wide-band bipolaron model for high-Tc superconductors

Abstract

A microscopic theory based on the idea of hybridization-induced wide-band bipolarons is proposed to explain the occurrence of high-temperature superconductors such as La_2?x-Ba_xCuO₄, and La_2?xSr_xCuO₄. In our view, these are such that bipolarons are formed whose singlet ground state possesses a large binding energy (Δ) with bandwidth W (>Δ) as a result of two distinct electron-phonon mechanisms and two types of hybridization between Cu²⁺ d electrons and other electrons. This wide-band bipolaron gas has features similar to Cooper pairs and leads to a superconducting state with high T_c in which all occupied electron states participate. The large electron-phonon coupling and a large W both cause the transition temperature T_c, to rise spectacularly.     

Effect of pressure on the mechanical and dynamical stability of NaAlSi

The effects of pressure on the mechanical and dynamical stability of NaAlSi have been fully investigated by first-principles calculations within the generalised gradient approximation (GGA). The obtained results show that the optimised lattice constants, atomic positions and elastic constants at ambient pressure are in good agreement with the available experimental and theoretical data. The lattice constants decrease monotonically with increasing pressure. The elastic constant C₁₁, C₁₂, C₁₃, C₃₃ and C₆₆ increase while C₄₄ decreases with increasing pressure. It is found that NaAlSi is mechanically unstable when the pressure is above 25.97?GPa. The phonon-dispersion curves along several high symmetry lines are obtained. The phonon frequencies at the Z point decrease with increasing pressure and completely soften to zero at 27.52?GPa, further confirming the structural instability of NaAlSi.     

Lattice dynamics of ordered and disordered Cu3 Au with a tight-binding potential model

Abstract

The phonon dispersion curves for both ordered and configurationally disordered cubic phases of Cu₃Au are calculated using force constants derived from a many-body tight-binding potential. The derived phonon frequency spectra are used to estimate the vibrational contribution to the entropy difference between the two phases. A brief discussion concerning the relative values of interatomic force constants is included.     

Phonon–phason coupling in a Mg–Ga–Al–Zn icosahedral quasicrystal

Precise X-ray diffraction measurements have revealed that phonon (conventional) strain is introduced at the phase transition from an icosahedral quasicrystal to its orthorhombic crystal approximant in a Mg–Ga–Al–Zn alloy. From the magnitude of the measured phonon strain, the phonon–phason coupling constant has been evaluated. This constant is approximately ?0.03μ (μ: shear modulus) and it is in good agreement with the result of a theoretical calculation reported previously (W.-J. Zhu and C.L. Henley, Europhys. Lett. 46 748 (1999)). This is the first study that experimentally evaluates the phonon–phason coupling constant in any existing quasicrystalline phase.     

Phonon renormalization,specific-heat anomaly and why some aspects of mean-field theory can be relevant for high-T c superconductivity

Abstract

Phonon anomalies due to superconductivity in YBa₂Cu₃O₇ are correlated with the superconducting order parameter. The phonon part of the excess specific heat follows the same temperature evolution as the measured macroscopic excess heat capacity. The electronic part of the transformation entropy corresponds to about 10% of the total carrier concentration. No excess entropy was found at temperatures well above T_c. The effect of phonon contributions to the stabilization energy of the superconducting phase is discussed.     

Elastic and phonon properties of quaternary Heusler alloys CoFeCrZ (Z = Al,Si, Ga and Ge) from density functional theory

The structural, elastic and phonon properties of the quaternary CoFeCrZ (Z = Al, Si, Ga and Ge) Heusler alloys have been investigated using the generalized gradient approximation method within density functional theory. The ground-state properties, including, lattice constant and bulk modulus are in good agreement with the available theoretical and experimental data. The elastic constants C_ij are computed using the stress–strain technique. The calculated results indicate that CoFeCrZ (Z = Al, Si, Ga and Ge) alloys are ductile materials. Debye temperatures are predicted from calculated elastic constants. The phonon dispersion relations of CoFeCrZ (Z = Al, Si, Ga and Ge) alloys are calculated for the first time using the density functional theory and the direct method with 2 × 2 × 2 supercell.     

Phonon densities of states of gamma-cerium and delta-cerium measured by time-of-flight inelastic neutron scattering

Time-of-flight inelastic neutron scattering spectra were measured on cerium metal at temperatures near the fcc (gamma)-to-bcc (delta) transition temperature. Phonon density-of-states (DOS) curves were extracted from data acquired over a wide range of momentum transfers. A large softening of the phonon DOS was found in going from gamma-cerium to delta-cerium, and this accounts for an increase in vibrational entropy of (0.71 +/- 0.05)k _B/atom. To be consistent with the latent heat of the gamma-delta transition, this increase in vibrational entropy must be accompanied by a large decrease in electronic entropy. The results not only confirm the recent discovery of a significant electronic contribution to the gamma-delta transition but also suggest that it may be twice that previously reported.     

Investigations of the optical spectra and EPR g-factors for the tetragonal Ce3+ centers in YPO4 and LuPO4 crystals

The optical spectral band positions and EPR g-factors (g_‖ , g _⊥) for the tetragonal Ce³⁺ centers in YPO₄ and LuPO₄ crystals with the zircon-structure are calculated using a complete diagonalization (of the energy matrix) method (CDM) related to 4f¹ ions in tetragonal symmetry. In this method, the Zeeman interaction term are added to the Hamiltonian in the conventional CDM and so no perturbation calculations are required to obtain the g factors. The crystal-field parameters used in the calculations are obtained from the superposition model in which the local lattice relaxation related to the bonding lengths is considered. The calculated results are in reasonable agreement with the experimental values. It is found that the four observed optical bands for both the systems can be attributed to Ce³⁺ ions in a tetragonal crystal field.     

Formation of Ga–Pd–Sc icosahedral quasicrystal and approximant phases

ABSTRACT

We report the formation of an icosahedral quasicrystal and its approximant in the Ga–Pd–Sc alloy. The primitive-type quasicrystal with a six-dimensional lattice constant of 0.713?nm formed in the melt-quenched Ga₅₃Pd₃₀Sc₁₇ alloy, with a similar composition to that of the Ga₅₅Pd₃₀Sc₁₅ 1/1 approximant. The atomic-scale observation and chemical analysis of the 1/1 approximant by scanning transmission electron microscopy and energy-dispersive X-ray spectroscopy showed that the approximant consisted of Tsai-type clusters with a characteristic chemical ordering. Furthermore, a series of approximants were observed in the Ga₅₅Pd₃₀RE₁₅ alloys by replacing Sc with other rare-earth elements (REs) (RE?= Y, Sm, Gd, Tb, Dy, Ho, Er, Tm, Yb, and Lu). These approximants, which have relatively small lattice constants and consequently smaller RE–RE distances compared with those for other RE-containing Tsai-type approximants, may be candidates for materials with novel electronic and magnetic properties similar to those observed in Au-based quasicrystals and approximants.     

Ferromagnetism in Kondo lattice models

We report the discovery of a new ferromagnetic phase in the one-dimensional Kondo lattice model for intermediate values of the coupling constant. This new ferromagnetic phase was observed using a non-Abelian density-matrix renormalization group algorithm, which allowed us to measure directly the magnetization of the ground state with high accuracy.     

Theoretical explanation for Raman and ESR spectra of V3+ ions in salt guanidinium vanadium sulfate hexahydrate

The Raman spectra and electronic spin resonance (ESR) parameters (spin-Hamiltonian parameter g factors, zero-field splitting parameter D, and hyperfine structure constant A) for the trigonal V³⁺ centers in salt guanidinium vanadium sulfate hexahydrate (GVSH) are calculated from the complete diagonalization (of energy matrix) method. The theoretical results are in agreement with the experimental findings and the trigonal crystal-field parameters are determined. The difficulty in explaining ESR parameters of V³⁺ in GVSH is removed.     

Structural flexibility of cuprate superconductors

We identify the lowest local energy state in the CuO₂ plane of cuprate superconductors, the vibration that does not involve distortions of constituent units of the plane, the Rigid Unit Mode (RUM). On lowering the temperature, correlated atomic motion in the plane is related to the RUM vibration. We discuss the relevance of this vibration for superconductivity, including electron–phonon coupling, d-wave symmetry of the order parameter, structural state of the CuO₂ plane and spatial variations of the electronic structure.     

Definability and Quantifier Elimination for J 3-theories

The Joint Non-Trivialization Theorem, two Definability Theorems and the generalized Quantifier Elimination Theorem are proved for J ₃-theories. These theories are three-valued with more than one distinguished truth-value, reflect certain aspects of model type logics and can. be paraconsistent. J ₃-theories were introduced in the author's doctoral dissertation.     

Use of electron channelling contrast imaging to assess near-surface mechanical damage

The crystal structure of a cubic phase in the system Zn-Mg-Er has been solved by a combination of high-resolution electron microscopy and X-ray powder diffraction. This phase is considered to be related to that of the quasicrystalline phase. The structure consists of 448 atoms in the unit cell with lattice constant of a ₀ = 20.20Å and the space group is F43m. Important structural elements in the cubic structure are interpenetrating icosahedral units around Zn and Mg atoms and Frank-Kasper polyhedra around the Mg atoms. No giant icosahedral atomic cluster, such as the 136-atom Bergman cluster, was found in the stucture.     

On the Closure Properties of the Class of Full G-models of a Deductive System

In this paper we consider the structure of the class FGModS of full generalized models of a deductive system S from a universal-algebraic point of view, and the structure of the set of all the full generalized models of S on a fixed algebra A from the lattice-theoretical point of view; this set is represented by the lattice FACS_s A of all algebraic closed-set systems C on A such that (A, C) ε FGModS. We relate some properties of these structures with tipically logical properties of the sentential logic S. The main algebraic properties we consider are the closure of FGModS under substructures and under reduced products, and the property that for any A the lattice FACS_s A is a complete sublattice of the lattice of all algebraic closed-set systems over A. The logical properties are the existence of a fully adequate Gentzen system for S, the Local Deduction Theorem and the Deduction Theorem for S. Some of the results are established for arbitrary deductive systems, while some are found to hold only for deductive systems in more restricted classes like the protoalgebraic or the weakly algebraizable ones. The paper ends with a section on examples and counterexamples. Dedicated to the memory of Willem Johannes Blok     

Frequency-temperature dependent dynamics of dielectrics in ferric oxoborate Fe3BO6 of cocktail structure of nanorods

Oxoborates have both dielectric and magnetic properties useful for magnetodielectric devices, sensors, or biological tools. Such compounds Fe₂BO₄, Fe₃BO₅, or Fe₃BO₆ are known to grow easily as single crystals in a liquid flux. A polycrystalline phase forms only on controlled conditions of a solid state reaction of the basic oxides. In this study, we report highly dielectric Fe₃BO₆ when grown in a specific shape of nanorods (～200?nm diameter and 50–100?µm length) from an iron borate glass, which offers devisable shapes of sheets, discs, and fibers. Frequency (f)-temperature reliant dynamics of dielectric constant ε_r is studied over 25–300°C at 0.1–10^3?kHz frequencies. At low frequency such as 100?Hz, a large ε_r -value 40,000, better than most of high ε_r -value ferroelectrics, incurs at room temperature. At f?≥?50?kHz, although only an order of diminished ε_r -value lasts, it increases steadily with temperature, possibly due to increasing electrical conductivity in a specific resistor–capacitor network. Suppressed dielectric relaxation and spin-flops share a merely weak spin-reorientation transition near 160°C. A stable power loss ≤0.5 lasts at f?>?10?kHz useful for possible applications of magnetodielectric materials.