Electric field gradients in s-, p- and d-metal diborides and the effect of pressure on the band structure and Tc_c in MgB2_2

Results of FLMTO-GGA (full-potential linear muffin-tin orbital -- generalized gradient approximation) calculations of the band structure and boron electric field gradients (EFG) for the new medium-T$_c$ superconductor (MTSC), MgB$_2$, and related diborides MB$_2$, M=Be, Al, Sc, Ti, V, Cr, Mo and Ta are reported. The boron EFG variations are found to be related to specific features of their band structure and particularly to the M-B hybridization. The strong charge anisotropy at the B site in MgB$_2$ is completely defined by the valence electrons - a property which sets MgB$_2$ apart from other diborides. The boron EFG in MgB$_2$ is weakly dependent of applied pressure: the B p electron anisotropy increases with pressure, but it is partly compensated by the increase of core charge assymetry. The concentration of holes in bonding $\sigma$ bands is found to decrease slightly from 0.067 to 0.062 holes/B under a pressure of 10 GPa. Despite a small decrease of N(E$_F$), the Hopfield parameter increases with pressure and we believe that the main reason for the reduction under pressure of the superconducting transition temperature, T$_c$, is the strong pressure dependence of phonon frequencies, which is sufficient to compensate the electronic effects.Comment: 12 pages, 3 figure

Effect of metal vacancies on the electronic band structure of hexagonal Nb, Zr and Y diborides

Energy band structures of metal-deficient hexagonal diborides M$_{0.75}$B$_2$ (M = Nb, Zr and Y) were calculated using the full-potential LMTO method. The metal vacancies change the density of states near the Fermi level and this effect is quite different for III-V group transition metal diborides. Contradictory data on superconductivity in diborides may be supposed to be connected with nonstoichiometry of samples. Vacancy formation energies are estimated and analyzed.Comment: 5 pages, 5 figure

Band structure of new superconducting AlB_2-like ternary silicides M(Al_{0.5}Si_{0.5})_2 and M(Ga_{0.5}Si_{0.5})_2 (M= Ca, Sr and Ba)

The electronic band structures of the new superconducting (with T_c up to 7.7K) ternary silicides M(A_{0.5}Si_{0.5})_2 (M= Ca, Sr, Ba; A= Al, Ga) in the AlB_2-type structure have been investigated using the full-potential LMTO method. The calculations showed that the trend in transition temperatures doesn't follow the changes in the density d-states at the Fermi level and probably is associated with phonon-mode frequencies.Comment: 7 pagers, 1 table, 7 figure

Elastic properties of mono- and polycrystalline hexagonal AlB2-like diborides of s, p and d metals from first-principles calculations

We have performed accurate ab initio total energy calculations using the full-potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA) for the exchange-correlation potential to systematically investigate elastic properties of 18 stable, meta-stable and hypothetical hexagonal (AlB2-like) metal diborides MB2, where M = Na, Be, Mg, Ca, Al, Sc, Y, Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W, Ag and Au. For monocrystalline MB2 the optimized lattice parameters, independent elastic constants (Cij), bulk modules (B), shear modules (G) are obtained and analyzed in comparison with the available theoretical and experimental data. For the first time numerical estimates of a set of elastic parameters of the polycrystalline MB2 ceramics (in the framework of the Voigt-Reuss-Hill approximation), namely bulk and shear modules, compressibility, Young's modules, Poisson's ratio, Lame's coefficients are performed.Comment: 24 pages, 3 figure

Superconductivity of metallic boron in MgB_2

Boron in MgB_2 forms layers of honeycomb lattices with magnesium as a space filler. Band structure calculations indicate that Mg is substantially ionized, and the bands at the Fermi level derive mainly from B orbitals. Strong bonding with an ionic component and considerable metallic density of states yield a sizeable electron-phonon coupling. Using the rigid atomic sphere approximation and an analogy to Al, we estimate the coupling constant lambda to be of order 1. Together with high phonon frequencies, which we estimate via zone-center frozen phonon calculations to be between 300 and 700 cm^-1, this produces a high critical temperature, consistent with recent experiments reporting Tc=39 K (J. Akimitsu et al., to be published). Thus MgB_2 can be viewed as an analog of the long sought, but still hypothetical, superconducting metallic hydrogen.Comment: several typos corrected, most importantly, units in the tables fixed and a missing zero in the expression for the resistivity restore

Superconducting properties and c-axis superstructure of Mg1-xAlxB2

The superconducting and structural properties of a series of Mg1-xAlxB2 samples have been investigated. X-ray diffraction results confirmed the existence of a structural transition associated with the significant change in inter-boron layer distance as reported previously by Slusky et al. Moreover,transmission-electron-microscopy observations revealed the existence of a superstructure with doubled lattice constant along the c-axis direction. We propose that this superstructure is essentially related to the structural transition. The modifications of superconducting transition temperature Tc, the normal state resistivity, and the upper critical field Bc2 by Al doping are discussed in terms of Al-substitution induced changes in the electronic structure at the Fermi energy.Comment: 15 pages, 7 figure

Ginzburg-Landau theory of vortices in a multi-gap superconductor

The Ginzburg-Landau functional for a two-gap superconductor is derived within the weak-coupling BCS model. The two-gap Ginzburg-Landau theory is, then, applied to investigate various magnetic properties of MgB2 including an upturn temperature dependence of the transverse upper critical field and a core structure of an isolated vortex. Orientation of vortex lattice relative to crystallographic axes is studied for magnetic fields parallel to the c-axis. A peculiar 30-degree rotation of the vortex lattice with increasing strength of an applied field observed by neutron scattering is attributed to the multi-gap nature of superconductivity in MgB2.Comment: 11 page

Possible high temperature superconductivity in Ti-doped A-Sc-Fe-As-O (A= Ca, Sr) system

We report a systematic study on the effect of partial substitution of Sc$^{3+}$ by Ti$^{4+}$ in Sr$_{2}$ScFeAsO$_{3}$, Ca$_{2}$ScFeAsO$_{3}$ and Sr$_{3}$Sc$_{2}$Fe$_{2}$As$_{2}$O$_{5}$ on their electrical properties. High level of doping results in an increased carrier concentration and leads to the appearance of superconductivity with the onset of T$_{c}$ up to 45 K.Comment: 8 pages, 4 figures, 2 new figure

Pair-Hopping Mechanism for Layered Superconductors

We propose a possible charge fluctuation effect expected in layered superconducting materials. In the multireference density functional theory, relevant fluctuation channels for the Josephson coupling between superconducting layers include the interlayer pair hopping derived from the Coulomb repulsion. When interlayer single-electron tunneling processes are irrelevant in the Kohn-Sham electronic band structure calculation, the two-body effective interactions stabilize a superconducting phase. This state is also regarded as a valence-bond solid in a bulk electronic state. The hidden order parameters coexist with the superconducting order parameter when the charging effect of a layer is comparable to the pair hopping. Relevant materials structures favorable for the pair-hopping mechanism are discussed.Comment: 24 pages, 2 figures, to be published in J. Phys. Soc. Jpn. (2009

Structural, Magnetic and Electronic Properties of the Iron-Chalcogenide Ax_xFe2−y_{2-y}Se2_2 (A=K, Cs, Rb, Tl and etc.) Superconductors

The latest discovery of a new iron-chalcogenide superconductor A$_x$Fe$_{2-y}$Se$_2$(A=K, Cs, Rb, Tl and etc.) has attracted much attention due to a number of its unique characteristics, such as the possible insulating state of the parent compound, the existence of Fe-vacancy and its ordering, a new form of magnetic structure and its interplay with superconductivity, and the peculiar electronic structures that are distinct from other Fe-based superconductors. In this paper, we present a brief review on the structural, magnetic and electronic properties of this new superconductor, with an emphasis on the electronic structure and superconducting gap. Issues and future perspectives are discussed at the end of the paper.Comment: 45 pages, 19 figure