Effect of shock-wave compression up to 65 GPa on the crystal structure and superconducting properties of MgB<Subscript>2</Subscript>

The effect of steplike shock-wave compression up to 65 GPa on the crystal structure and super-conducting transition temperature of a polycrystalline MgB₂ sample is studied. X-ray diffraction demonstrates that the shock-wave compression of the MgB₂ sample does not cause any irreversible structural phase transformations in it except for the formation of lattice microstrains. These conclusions agree with the super-conducting transition temperatures of the MgB₂ sample measured before and after shock-wave compression.     

Band structure of superconducting dodecaborides YB<Subscript>12</Subscript> and ZrB<Subscript>12</Subscript>

The band structure of superconducting UB₁₂-like cubic dodecaborides, namely, YB₁₂ and ZrB₁₂, is calculated in the framework of the self-consistent full-potential linearized muffin-tin orbital (FLMTO) method. The calculated parameters of the electronic subsystems of YB₁₂ and ZrB₁₂ dodecaborides are analyzed and compared with the relevant parameters of the hypothetical dodecaborides □B₁₂ (□ is a metal vacancy) and BB₁₂; nonsuperconducting AlB₂-like layered diborides, namely, YB₂ and ZrB₂; and a new superconductor, MgB₂.     

Two regimes in the magnetic field response of superconducting MgB<Subscript>2</Subscript>

Using Scanning Tunneling Microscope at low temperature we explore the superconducting phase diagram in the π-band of the two-band superconductor MgB₂. In this band the peculiar shape of the local tunneling spectra and their dynamics in the magnetic field reveal the complex character of the quasiparticle density of states (DOS). The gap in the DOS is first rapidly filled with states in raising the magnetic field up to 0.5 T and then slowly approaches the normal state value: the gap is observed up to 2 T. Such a change in the DOS dynamics suggests the existence of two terms in the DOS of the π-band: a first one, reflecting an intrinsic superconductivity in the band and a second one, originating from an inter-band coupling to the σ-band. Our findings allow a deeper understanding of the unique phase diagram of MgB₂.     

Evolution of the structure and properties of the MgB<Subscript>2</Subscript> superconductor under isothermal annealing

The effect of comparatively weak actions on the structure of the two-gap BCS superconductor MgB₂ was studied. The MgB₂ samples studied differed in terms of the annealing time at 900°C. It was found that the lattice parameters, residual resistivity, and critical temperature depend only weakly on the annealing time, whereas the electrical resistivity decreases by a few times when the annealing time is increased from 2 to 10 h. It is assumed that the observed effects may be caused by the influence of Mg and B atom ordering in the MgB₂ lattice on charge transfer over the two-dimensional B-B σ bonds.     

Electron transport properties of MgB<Subscript>2</Subscript> in the normal state

We report measurements of the resistivity, ρ, and the Seebeck coefficient, S , of a MgB₂ sintered sample, and compare S with theoretical calculations based on precise electronic structure calculations. ρ is fitted well by a generalized Bloch-Grüneisen equation with a Debye temperature Θ _R of 1050 K. S is given by the sum of a diffusive and a phonon drag term and the behavior in the temperature region T _c < T < 0.1Θ _R follows the relationship AT+BT³. The phonon drag term indicates a strong electron-phonon interaction. The diffusive term, compared with calculations, suggests that σ bands give the main contribution to the Seebeck effect. Received 16 November 2001 and Received in final form 21 December 2001     

X-ray photoemission study of MgB<Subscript>2</Subscript> films synthesized from in-situ annealed MgB<Subscript>2</Subscript>/Mg multilayers

Superconducting MgB₂ films were obtained by in-situ annealing of precursor multilayers deposited at low substrate temperature by sputtering from a MgB₂ stoichiometric target and by thermal evaporation of pure Mg. After an in-situ annealing at 500–600 °C, the films showed a zero resistance critical temperature up to 31 K. The as-obtained MgB₂ films were investigated by X-ray photoelectron spectroscopy (XPS) and X-ray auger electron spectroscopy (XAES). The electronic structure was studied by monitoring the B 1s, Mg 2p, O 1s core-levels and the Mg KL₂L₃ Auger line. For comparison, the electronic structure of an MgB₂ commercial superconducting sputtering target, of a not-annealed precursor film and of a sample obtained by direct sputtering from the MgB₂ target have also been investigated. Electron spectroscopy showed that in the superconducting systems the Mg KL₂L₃ Auger line kinetic energy position is always higher by about 0.9 eV with respect to the energy position of the same Auger line measured in the non-superconducting samples. PACS 74.25Jb; 74.78.Bz; 74.70.Ad     

Band structure of new layered superconductors BaRh<Subscript>2</Subscript>P<Subscript>2</Subscript> and BaIr<Subscript>2</Subscript>P<Subscript>2</Subscript>

The results of ab initio FLAPW-GGA computations of the band structure of two new layered low-temperature superconductors BaRh₂P₂ and BaIr₂P₂ (with a ThCr₂Si₂ tetragonal structure) are presented. As distinct from the family of the isostructural FeAs superconductors, they feature the complete replacement of the magnetic (Fe) metal by the nonmagnetic 4d (Rh) and 5d (Ir) metals. For BaRh₂P₂ and BaIr₂P₂, the energy bands, the distributions of the densities of electronic states, the Fermi surface topology, and the coefficients of the low-temperature electron specific heat and the molar Pauli paramagnetic susceptibility have been determined. An increase in T _C in the BaRh₂P₂ (1 K) → BaIr₂P₂ (2.1 K) transition can assumingly be attributed to the features of their phonon subsystem.     

Nonstoichiometry and critical temperature of MgB<Subscript>2</Subscript>

The influence of nonstoichiometry of the new high-temperature superconductor MgB₂ on its critical temperature was studied by the direct magnetooptical observations of the penetration and trapping of magnetic flux. To preclude the possible influence of accidental factors, a special sample with transition from pure boron to the MgB₂ with an excess of Mg was synthesized. In a narrow region near the unreacted boron, the magnetic-field trapping and screening disappear at a temperature 1.5 K higher than in the dominant stoichiometric region of the sample.     

Band structure of new layered arsenides SrRu<Subscript>2</Subscript>As<Subscript>2</Subscript> and BaRu<Subscript>2</Subscript>As<Subscript>2</Subscript>

This paper reports on the results of the ab initio FLAPW-GGA band structure calculations for two new layered phases SrRu₂As₂ and BaRu₂As₂, which are isostructural and isoelectronic to the known tetragonal (Ca,Sr,Ba)Fe₂As₂ basis phases of the FeAs superconductor family. The energy bands, densities of states, topology of the Fermi surface, low-temperature electron specific heats, and molar Pauli paramagnetic susceptibilities of SrRu₂As₂ and BaRu₂As₂ are determined for the first time and discussed in comparison with those for BaFe₂As₂ and BaRh₂As₂.     

Low-temperature anomalies in MgB<Subscript>2</Subscript> thermal expansion

The thermal expansion coefficient α(T) of MgB₂ was measured at low temperatures both in a zero magnetic field and at H=36 kOe. As in the oxide HTSCs, a region of anomalous (negative) thermal expansion and a strong effect of magnetic field on α(T) were revealed. The results obtained indicate the anomalous properties of MgB₂ and the oxide HTSCs to follow a common pattern.     

Band structure and permittivity of the TlGaTe<Subscript>2</Subscript> compound

The band structure of the TlGaTe₂ compound is calculated by the pseudopotential method. The spectral dependences of the real and imaginary parts of the complex permittivity are determined in the case when the polarizations are parallel and perpendicular to the optic axis of the crystal.     

Physical property characterization of bulk MgB<Subscript>2</Subscript> superconductor

We report synthesis, structure/micro-structure, resistivity under magnetic field [ρ(T)H], Raman spectra, thermoelectric power S(T), thermal conductivity κ(T), and magnetization of ambient pressure argon annealed polycrystalline bulk samples of MgB₂, processed under identical conditions. The compound crystallizes in hexagonal structure with space group P6/mmm. Transmission electron microscopy (TEM) reveals electron micrographs showing various types of defect features along with the presence of 3–4 nm thick amorphous layers forming the grain boundaries of otherwise crystalline MgB₂. Raman spectra of the compound at room temperature exhibited characteristic phonon peak at 600 cm^-1. Superconductivity is observed at 37.2 K by magnetic susceptibility χ(T), resistivity ρ(T), thermoelectric power S(T), and thermal conductivity κ(T) measurements. The power law fitting of ρ(T) give rise to Debye temperature (Θ_D) at 1400 K which is found consistent with the theoretical fitting of S(T), exhibiting Θ _D of 1410 K and carrier density of 3.81 × 10²⁸/m³. Thermal conductivity κ(T) shows a jump at 38 K, i.e., at T_c, which was missing in some earlier reports. Critical current density (J_c) of up to 10⁵ A/cm² in 1–2 T (Tesla) fields at temperatures (T) of up to 10 K is seen from magnetization measurements. The irreversibility field, defined as the field related to merging of M(H) loops is found to be 78, 68 and 42 kOe at 4, 10 and 20 K respectively. The superconducting performance parameters viz. irreversibility field (H_irr) and critical current density J_c(H) of the studied MgB₂ are improved profoundly with addition of nano-SiC and nano-diamond. The physical property parameters measured for polycrystalline MgB₂ are compared with earlier reports and a consolidated insight of various physical properties is presented.     

Electronic structure and thermoelectric properties of (Mg<Subscript>2</Subscript>X)<Subscript>2</Subscript> / (Mg<Subscript>2</Subscript>Y)<Subscript>2</Subscript> (X,Y = Si,Ge, Sn) superlattices from first-principle calculations

To identify thermoelectric materials containing abundant, low-cost and non-toxicelements, we have studied the electronic structures and thermoelectric properties of(Mg₂X)₂/(Mg₂Y)₂ (X, Y = Si, Ge, Sn) superlattices withstate-of-the-art first-principles calculations using a modified Becke and Johnson (mBJ)exchange potential. Our results show that (Mg₂Ge)₂/ (Mg₂Sn)₂ and(Mg₂Si)₂/(Mg₂Sn)₂ are semi-metals using mBJ plusspin-orbit coupling (mBJ +SOC), while (Mg₂Si)₂/ (Mg₂Ge)₂ ispredicted to be a direct-gap semiconductor with a mBJ gap value of 0.46 eV andmBJ + SOC gap valueof 0.44 eV. Thermoelectric properties are predicted by through solving the Boltzmanntransport equations within the constant scattering time approximation. It is found that(Mg₂Si)₂/(Mg₂Ge)₂ has a larger Seebeck coefficient andpower factor than (Mg₂Ge)₂/ (Mg₂Sn)₂ and(Mg₂Si)₂/(Mg₂Sn)₂ for both p-type and n-type doping. Thedetrimental influence of SOC on the power factor of p-type (Mg₂X)₂/(Mg₂Y)₂ (X, Y = Si, Ge, Sn) is analyzed as afunction of the carrier concentration, but there is a negligible SOC effect for n-type.These results can be explained by the influence of SOC on their valence and conductionbands near the Fermi level.     

Band structure of (Sr<Subscript>3</Subscript>Sc<Subscript>2</Subscript>O<Subscript>5</Subscript>)Fe<Subscript>2</Subscript>As<Subscript>2</Subscript> as a possible basis phase of new FeAs superconductors

The results of the ab initio FLAPW-GGA computations of the band structure of the recently synthesized layered tetragonal (space group I4/mmm) arsenide (Sr₃Sc₂O₅)Fe₂As₂ as a possible basis phase of a new group of FeAs superconductors are presented. For (Sr₃Sc₂O₅)Fe₂As₂, the energy bands, electron state density distributions, Fermi surface topology, low-temperature electron specific heat, molar Pauli paramagnetic susceptibility, and effective atomic charges have been determined. These results are discussed compared to similar data for the layered tetragonal crystals LaFeAsO, SrFeAsF, SrFe₂As₂, and LiFeAs that are the basis phases of the recently discovered high-temperature (T _C ～ 26–56 K) 《1111》, 《122》, and 《111》 FeAs superconductors.     

Spectral properties of RuAl<Subscript>2</Subscript> and RuGa<Subscript>2</Subscript> compounds: Ellipsometric analysis

The optical properties of RuAl₂ and RuGa₂ intermetallic compounds have been investigated in the spectral range of 0.22–14 μm. The nature of interband light absorption has been interpreted based on a comparative analysis of calculated and experimental frequency dependences of optical conductivity. The data obtained confirm the existence of pseudogaps with a width of ~0.8 eV localized at the Fermi level in the electron densities of states of these materials, which was predicted in previous energy-band calculations.     

On electron transport in ZrB<Subscript>12</Subscript>, ZrB<Subscript>2</Subscript>, and MgB<Subscript>2</Subscript> in normal state

We report on measurements of the temperature dependence of resistivity, ρ(T), for single-crystal samples of ZrB₁₂, ZrB₂, and polycrystalline samples of MgB₂. It is shown that the cluster compound ZrB₁₂ behaves as a simple metal in the normal state, with a typical Bloch-Grüneisen ρ(T) dependence. However, the resistive Debye temperature, T_R=300 K, is three times smaller than T_D obtained from specific heat data. We observe the T² term in ρ(T) of all these borides, which could be interpreted as an indication of strong electron-electron interaction.     

Band structure and properties of polymorphic modifications of lower tungsten carbide W<Subscript>2</Subscript>C

The structural and electronic properties are investigated and the relative stabilities of all the known polymorphic modifications (α, β, γ, ?) of the lower tungsten carbide W₂C are numerically estimated using the ab initio full-potential linearized augmented plane wave (FLAPW) method within the generalized gradient approximation (GGA) of the local spin density. The equilibrium parameters of the crystal lattices, the band structures, and the total and partial densities of states are determined for the first time within a unified approach. The energies of formation of the α, β, γ, and ? polymorphic modifications of the lower tungsten carbide [in the reactions W₂C ? 2W + C (graphite)] are calculated and used to discuss their relative stabilities.     

Band structure and the magnetic and elastic properties of SrFeO<Subscript>3</Subscript> and LaFeO<Subscript>3</Subscript> perovskites

The band structure and the magnetic and elastic characteristics of SrFeO₃ and LaFeO₃ perovskites with ferromagnetic and antiferromagnetic collinear spin configurations (of the A, C, and G types) are investigated using the ab initio pseudopotential method (the VASP program package) with the inclusion of the single-site Coulomb correlations (the LSDA + U formalism). It is shown that, in the pressure range 0–50 GPa, the most stable states are the ferromagnetic metal state for the SrFeO₃ compound and the antiferromagnetic insulator state of the G type for the LaFeO₃ compound.     

Band structure of a new layered La<Subscript>3</Subscript>Ni<Subscript>4</Subscript>P<Subscript>4</Subscript>O<Subscript>2</Subscript> superconductor

The ab initio FLAPW-GGA calculations of the band structure of a new layered low-temperature (T _C ～ 2.2 K) La₃Ni₄P₄O₂ superconductor are presented. The energy bands, distributions of the densities of electron states, charge states of the atomic layers, low-temperature electron specific heat, and molar Pauli paramagnetic susceptibility for La₃Ni₄P₄O₂ have been determined. They are discussed compared to the existing experimental data.     

A study of the structure and properties of nanostructured ZrO<Subscript>2</Subscript>-Y<Subscript>2</Subscript>O<Subscript>3</Subscript>-Al<Subscript>2</Subscript>O<Subscript>3</Subscript> composite powders

The correlation between temperature treatment conditions and the ratio of components in nanostructured fibrous powders with a composition of ZrO₂-Y₂O₃-Al₂O₃ and their porous crystal structure and physicochemical properties is studied. The dependences of the ratio between zirconia tetragonal and monoclynic phases on the treatment temperature and the alumina content are found to have a nonmonotonic character. The growth of zirconia crystallite size is suppressed by introduced nanocrystalline alumina in a temperature range of 600–1200°C, which is caused by the processes of ternary solid solution formation. The bulk and picnometric density values of materials are proportional to the temperature of heat treatment. The temperature dependence of the specific surface and the size of oxide grain particles has an inversely proportional character. With increasing alumina content in the powders, the specific surface increases, while the picnometric and bulk densities decrease.