Structural and elastic properties under pressure effect of the cubic antiperovskite compounds ANCa3 (A = P, As, Sb, and Bi)

Using first-principles density functional calculations, the effect of high pressures, up to 40 GPa, on the structural and elastic properties of ANCa₃, with A = P, As, Sb, and Bi, were studied by means of the pseudo-potential plane-waves method. Calculations were performed within the local density approximation and the generalized gradient approximation for exchange-correlation effects. The lattice constants are in good agreement with the available results. The elastic constants and their pressure dependence are calculated using the static finite strain technique. We derived the bulk and shear moduli, Young's modulus, Poisson's ratio and Lamé's constants for ideal polycrystalline ANCa₃ aggregates. By analysing the ratio between the bulk and shear moduli, we conclude that ANCa₃ compounds are brittle in nature. We estimated the Debye temperature of ANCa₃ from the average sound velocity. This is the first quantitative theoretical prediction of the elastic properties of PNCa₃, AsNCa₃, SbNCa₃, and BiNCa₃ compounds, and it still awaits experimental confirmation.     

Th3Ni2B2N3 a possible new superconducting compound: insights from electronic band structure

La₃Ni₂B₂N₃, which is similar to YNi₂B₂C and related borocarbides, was earlier studied by the electronic structure calculations [D.J. Singh, W.E. Pickett, Phys. Rev. B 51 (1995) 8668.], and was predicted to be a 3-D metal. In search of new compounds of the borocarbide and related families to get higher T_C, we have studied the compound Th₃Ni₂B₂N₃, by the first principles full potential electronic structure calculations by the linear augmented plane wave method. We get similar band structure for Th₃Ni₂B₂N₃ as found for La₃Ni₂B₂N₃, and the various atom-split component density of states show similar properties. The total electron density of states at Fermi level has been increased to about 92 states per Ry per f.u. as compared to 57 states per Ry per f.u. in La₃Ni₂B₂N₃. The main increase is due to the increased hybridization of the 5f states as seen by the more prominent low energy tail in the Th-component density of states. Based on this enhancement we predict Th₃Ni₂B₂N₃ to be a high temperature superconductor with a T_c in excess of 30 K.     

Evidence for a two-band behavior of MgB2 from point-contact and tunneling spectroscopy

The break-junction tunneling has been systematically investigated in MgB₂. Two types of the break-junction contacts have been exploited on the same samples, which demonstrated tunnel contact like (SIS) and point contact like (SnS) behavior. Both of them have shown the existence of the two distinct energy gaps. We have also observed peculiarities on the I(V)- characteristics related to Leggett's collective mode assisted tunneling.     

Superconductivity in porous MgB2

Porous magnesium diboride samples have been prepared by the heat treatment of a pressed mixture of Mg and MgB₂ powders. It was found that linked superconducting structure is formed down to the minimum normalized density γ_c=d/d₀≅0.16 (percolation threshold), where d is the density of MgB₂ averaged over the sample, d₀=2.62 g/cm³ is the X-ray density. Lattice parameters and critical temperature of the porous sample decrease with increasing porosity (decreasing γ) and T_c2≅32 K is minimal at γ_c. The grain boundaries in the porous samples are transparent for the current and J_c∼3×10⁵ A/cm² in self field at T=20 K in the samples with γ∼0.24.     

Excess current in point contacts on two-band superconductor MgB2 in magnetic field

A series of I(V) characteristics and bias-dependent differential resistance dV/dI(V) curves of point contacts made between a single crystal of two-band superconductor MgB₂ and Cu were measured in magnetic fields up to 9 T. The magnetic field dependences of the excess current in the I(V) curves were obtained and analyzed using Koshelev and Golubov's [Phys. Rev. Lett. 90, 177002 (2003)] theoretical results for the mixed state of a dirty two-band superconductor. Introducing a simple model for the excess current in the point contact in the mixed state, our data can be qualitatively described using the theoretical magnetic field dependence of the superconducting order parameter of the σ and π-bands and the averaged electronic density of states in MgB₂.     

First-principles study of the pressure-induced phase transition in CaTiO3

An investigation into the phase stabilities of CaTiO₃ under high pressure was conducted using first-principles calculations based on density functional theory. We have identified three candidate structures of CaTiO₃, Pbnm, Pm3m and Cmcm, respectively. Our results demonstrate that a phase transition from orthorhombic (Pbnm) to cubic (Pm3m) is impossible for CaTiO₃ under high pressure at ambient temperature, and further predict that Pbnm-CaTiO₃ will transform to post-perovskite phase (Cmcm) at enough temperature and pressure.     

Neon ion irradiation studies on MgB2 superconductor

160 MeV of neon ion irradiation has been carried out on MgB₂ polycrystalline pellets at various doses. There has not been any significant change in T_c except at the highest dose of 1×10¹⁵ ions/cm². Increase in resistivity has been noticed. Resistivity data have been fitted with Bloch-Grüneisen function to extract the values of Debye temperature, residual resistivity and temperature coefficient of resistivity for irradiated as well as unirradiated samples. There has not been any significant effect on electron-phonon coupling due to irradiation as evident from Debye temperature and the electron-phonon coupling constant.     

High pressure electrical transport measurements of Cs2MoS4 and KTbP2Se6 and X-ray diffraction study of Cs2MoS4

We report the results of electrical resistance measurements at high pressures on Cs₂MoS₄ and KTbP₂Se₆. The results of high pressure X-ray diffraction study of Cs₂MoS₄ are also presented. Interestingly, in the case of Cs₂MoS₄ the resistance vs. pressure follows the behavior of the absorption edge vs. pressure obtained from our optical measurements lending further support to a direct-indirect band crossing. In the case of KTbP₂Se₆,the phase transition at about 9.2 GPa is reflected in a sharp drop of the resistance. In addition we report the pressure dependence of the lattice constants as well as the equation of state of Cs₂MoS₄.     

P-V relation for cuprous halides: Pseudopotential approach

Cuprous halides are found to show significantly different behaviour from that of alkali halides. This difference is mainly due to the presence of outermost d-electrons present in Cu⁺ ion. In the present paper, the ab initio pseudopotential formalism incorporating the effect of d-electrons is used to generate the equation of state (EOS) for group I-VII binary compounds from first-principles calculations. The expression for the EOS is derived for the first time within the pseudopotential framework. The computed isothermal compression curves for cuprous halides are compared with compression curves from other EOSs belonging to different classes and categories and have also been tested for the prediction of end point.     

Structural and thermodynamic properties of the cubic perovskite BiAlO3

The structural and elastic properties of the cubic perovskite-type BiAlO₃ are studied using the pseudopotential plane wave method within the local density approximation. The calculated structural parameters are in good agreement with previous calculations. The elastic constants are calculated using the static finite strain technique. Thermal effects on some macroscopic properties of BiAlO₃ are predicted using the quasi-harmonic Debye model, in which the lattice vibrations are taken in account. We have obtained successfully the variations of the lattice constant, volume expansion coefficient, heat capacities and Debye temperature with pressure and temperature in the ranges of 0-30 GPa and 0-1000 K.     

The electronic structure and magnetic properties of metallic antiferromagnetic Co[(CH3PO3)(H2O)] studied by first-principles calculations

The electronic structure, the metallic and magnetic properties of metal phosphonate Co[(CH₃PO₃)(H₂O)] have been studied by first-principles calculations, which were based on the density-functional theory (DFT) and the full potential linearized augmented plane wave (FPLAPW) method. The total energy, the spin magnetic moments and the density of the states (DOS) were all calculated. The calculations reveal that the compound Co[(CH₃PO₃)(H₂O)] has a stable metallic antiferromagnetic (AFM) ground state and a half-metallic ferromagnetic (FM) metastable state. Based on the spin distribution obtained from calculations, it is found that the spin magnetic moment of the compound is mainly from the Co²⁺, with some small contributions from the oxygen, carbon and phosphorus atoms, and the spin magnetic moment per molecule is 5.000μ_B, which is in good agreement with the experimental results.     

Effect of heating rates on microstructure and superconducting properties of pure MgB2

The influence of different heating rates, ranging from 5 to 30 K min⁻¹, on the microstructure and superconducting of the MgB₂ bulk was investigated. No obvious variation in the grain size was found for the samples heated from 5 K min⁻¹ to 20 K min⁻¹ except for the changes in morphologies. Moreover, the grain refinement was obtained under the heating rate of 30 K min⁻¹. The critical current density (J_c) suggested that the 5 K min⁻¹ sample had the best performance in high field. Here, the differential thermal analysis (DTA) was employed to analyze the kinetics of MgB₂ phase formation with the different heating rates. The results showed that the large amount of MgB₂ formed at low temperature, which lead to compact structures under the slow heating rate. The fast heating rate would promote the evaporation of Mg at high temperature, which was considered to generate the vacancy and impurities in the sample.     

Ultrahigh-Pressure Equation of State for Copper at 0K

Based on the first-principles all-electron full-potential augmented-plane-wave plus local orbital method, an equation of state （EOS） at OK for copper up to 10000 GPa （10^8 bar） is presented. Our recommended EOS is in good agreement with the available experimental data. Furthermore, the agreement between theoretical EOS of hcp and fcc lattices at extremely compressed condition sets the foundation of spherical atom models for high density and high temperate plasmas.     

Properties of hot pressed MgB2/Ti tapes

Hot axial and hot isostatic pressing was applied for single-core MgB₂/Ti tapes. Differences in transport current density, n-exponents and critical current anisotropy are discussed and related to the grain connectivity influenced by pressing. The magnetic Hall probe scanning measurements allowed observing the isolated regions for axially hot pressed sample attributed to the longitudinally oriented cracks introduced by pressing. The highest current densities were measured for the tape subjected to hot isostatic pressing due to improved connectivity.     

Structural and thermodynamic properties of OsN2 from first-principles calculations

We investigate the structural and thermodynamic properties of OsN2 by a plane-wave pseudopotential density functional theory method. The obtained lattice constant,bulk modulus and cell volume per unit formula are consistent with the available theoretical data. Moreover,the pressure-induced phase transition of OsN2 from pyrite structure to fluorite structure has been obtained. It is found that the transition pressure of OsN2 at zero temperature is 67.2 GPa. The bulk modulus B as well as other thermodynamic quantities of fluorite OsN2 (including the Gru¨neisen constant γ and thermal expansion α) on temperatures and pressures have also been obtained.     

Enhancement of the upper critical field of MgB2 by carbon-doping

We have measured the temperature dependence of the upper critical field, H_c2(T), of carbon-doped MgB₂. H_c2(T) does not follow the well-known Werthamer-Helfand-Hohenberg (WHH) result for a one-gap dirty superconductor but can be described well by the result of a recent theoretical calculation for a two-gap dirty superconductor. H_c2(0) of the carbon-doped material is determined to be between 29 and 38 T, substantially higher than that of pure MgB₂ (15-23 T).     

First-principles calculations for elastic properties of OsB2 under pressure

The structure, elastic properties and elastic anisotropy of orthorhombic OsB₂ are investigated by density functional theory method with the ultrasoft pseudopotential scheme in the frame of the generalized gradient approximation (GGA) as well as local density approximation (LDA). The obtained structural parameters, elastic constants, elastic anisotropy and Debye temperature for OsB₂ under pressure are consistent with the available experimental data and other theoretical results. It is found that the elastic constants, bulk modulus and Debye temperature of OsB₂ tend to increase with increasing pressure. It is predicted that OsB₂ is not a superhard material from our calculations.     

Degradation of superconducting properties in MgB2 by Cu addition

The (MgB₂)_2−xCu_x (x=0-0.5) superconducting system was prepared by a solid-state reaction technique. Microstructural evolution and transport properties including resistivity versus temperature up to a magnetic field of 6 T, activation energy, thermoelectric power and Fermi energy, E_F, and the corresponding velocity, V_F, values of the samples prepared were also investigated. The XRD analysis showed a multiphase formation and no detectable solution of Cu in MgB₂. Two different impurity phases, MgCu₂ and CuB₂₄, have been identified and their peak intensity increased when the Cu concentration increased. The temperature dependence of the resistivity of the samples showed a metallic behavior down to T_c. But, for the Cu concentrations above 0.3 the superconducting phase transition completely disappeared. The magnetic field strongly affects the electrical properties. For x=0.0 samples, the transition is found to be sharp, ΔT∼1 K, but it becomes broader with increasing magnetic field and Cu concentration. The calculated values of carrier concentration, n, of the samples are showed a sharp decrease with increasing Cu content. For x=0.0 sample the n was calculated to be 12×10²¹ cm⁻³, but for the x=0.5 sample it decreased to 1.3×10²¹ cm⁻³. We found that the activation energy, U(B), decreased sharply with increasing magnetic field. According to thermoelectric power and Fermi energy, E_F, calculations the decrease of the carrier concentration by the additions of Cu into MgB₂ gives a decrease in E_F and this could be attributed to a shift of the Fermi level towards the top of the σ-hole band.     

Electronic structure and magnetism of MnFeP1−xSix alloys from first-principles calculations

First-principles calculations of electronic structure and magnetic properties based on density-functional theory were performed for MnFeP_1−xSi_x (0.44?x?0.60) alloys which are considered as promising magnetocaloric refrigerants. We used the full-potential APW+lo method and treated the random order of P(Si) atoms in the ZrNiAl-type structure in a virtual-crystal approximation. A non-monotonic behavior of the alloy magnetization as a function of x was obtained, in qualitative agreement with experiment, and explained in terms of the spin-polarized densities of states.     

AuB2 in comparison to superconducting MgB2-an ab initio study

The noble metal diboride AuB₂, a potential candidate for superconductor, is studied by an ab initio method in comparison to the superconducting MgB₂. The results, described in terms of equilibrium lattice constants, bulk modulus, pressure derivative of bulk modulus and their in- and out-of-plane linear values, volume coefficient of T_c, density of states, band structure, show some similarity as well as dissimilarity between the behaviour of the two compounds. The implications for the behaviour are discussed.