193 research outputs found
Electric field gradients in s-, p- and d-metal diborides and the effect of pressure on the band structure and T in MgB
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 superconductor (MTSC), MgB,
and related diborides MB, 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 is completely defined by the valence
electrons - a property which sets MgB apart from other diborides. The boron
EFG in MgB 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
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), the Hopfield
parameter increases with pressure and we believe that the main reason for the
reduction under pressure of the superconducting transition temperature, T,
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 MB
(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
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 by Ti in SrScFeAsO, CaScFeAsO and
SrScFeAsO 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 up to 45 K.Comment: 8 pages, 4 figures, 2 new 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
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 AFeSe (A=K, Cs, Rb, Tl and etc.) Superconductors
The latest discovery of a new iron-chalcogenide superconductor
AFeSe(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
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