1,114 research outputs found
Insights from ARPES for an undoped, four-layered, two-gap high-T_c superconductor
An undoped cuprate with apical fluorine and inner (i) and outer (o)
CuO2-layers is a 60 K superconductor whose Fermi surface (FS) has large n- and
p-doped sheets with the SC gap on the n-sheet twice that on the p -sheet (Y.
Chen et al.). The Fermi surface is not reproduced by the LDA, but the screening
must be substantially reduced due to electronic correlations, and oxygen in the
o-layers must be allowed to dimple outwards. This charges the i-layers by
0.01|e|, causes an 0.4 eV Madelung-potential difference between the i and o
-layers, quenches the i-o hopping, and localizes the n-sheets onto the
i-layers, thus protecting their d-wave pairs from being broken by scattering on
impurities in the BaF layers. The correlation-reduced screening strengthens the
coupling to z-axis phonons.Comment: 4 pages, 3 figure
Electronic Structure of the Chevrel-Phase Compounds SnMoSe: Photoemission Spectroscopy and Band-structure Calculations
We have studied the electronic structure of two Chevrel-phase compounds,
MoSe and SnMoSe, by combining photoemission
spectroscopy and band-structure calculations. Core-level spectra taken with
x-ray photoemission spectroscopy show systematic core-level shifts, which do
not obey a simple rigid-band model. The inverse photoemission spectra imply the
existence of an energy gap located eV above the Fermi level, which is
a characteristic feature of the electronic structure of the Chevrel compounds.
Quantitative comparison between the photoemission spectra and the
band-structure calculations have been made. While good agreement between theory
and experiment in the wide energy range was obtained as already reported in
previous studies, we found that the high density of states near the Fermi level
predicted theoretically due to the Van Hove singularity is considerably reduced
in the experimental spectra taken with higher energy resolution than in the
previous reports. Possible origins are proposed to explain this observation.Comment: 8 pages, 5 figure
Developing the MTO Formalism
We review the simple linear muffin-tin orbital method in the atomic-spheres
approximation and a tight-binding representation (TB-LMTO-ASA method), and show
how it can be generalized to an accurate and robust Nth order muffin-tin
orbital (NMTO) method without increasing the size of the basis set and without
complicating the formalism. On the contrary, downfolding is now more efficient
and the formalism is simpler and closer to that of screened multiple-scattering
theory. The NMTO method allows one to solve the single-electron Schroedinger
equation for a MT-potential -in which the MT-wells may overlap- using basis
sets which are arbitrarily minimal. The substantial increase in accuracy over
the LMTO-ASA method is achieved by substitution of the energy-dependent partial
waves by so-called kinked partial waves, which have tails attached to them, and
by using these kinked partial waves at N+1 arbitrary energies to construct the
set of NMTOs. For N=1 and the two energies chosen infinitesimally close, the
NMTOs are simply the 3rd-generation LMTOs. Increasing N, widens the energy
window, inside which accurate results are obtained, and increases the range of
the orbitals, but it does not increase the size of the basis set and therefore
does not change the number of bands obtained. The price for reducing the size
of the basis set through downfolding, is a reduction in the number of bands
accounted for and -unless N is increased- a narrowing of the energy window
inside which these bands are accurate. A method for obtaining orthonormal NMTO
sets is given and several applications are presented.Comment: 85 pages, Latex2e, Springer style, to be published in: Lecture notes
in Physics, edited by H. Dreysse, (Springer Verlag
Anisotropies in insulating LaSrCuO: angular resolved photoemission and optical absorption
Due to the orthorhombic distortion of the lattice, the electronic hopping
integrals along the and diagonals, the orthorhombic directions, are
slightly different. We calculate their difference in the LDA and find
meV. We argue that electron
correlations in the insulating phase of LaSrCuO, i. e. at
doping dramatically enhance the -splitting between the - and -hole valleys. In particular, we predict
that the intensity of both angle-resolved photoemission and of optical
absorption is very different for the and nodal points
Superconductivity in Boron under pressure - why are the measured T's so low?
Using the full potential linear muffin-tin orbitals (FP-LMTO) method we
examine the pressure-dependence of superconductivity in the two metallic phases
of Boron: bct and fcc. Linear response calculations are carried out to examine
the phonon frequencies and electron-phonon coupling for various lattice
parameters, and superconducting transition temperatures are obtained from the
Eliashberg equation. In both bct and fcc phases the superconducting transition
temperature T is found to decrease with increasing pressure, due to
stiffening of phonons with an accompanying decrease in electron-phonon
coupling. This is in contrast to a recent report, where T is found to
increase with pressure. Even more drastic is the difference between the
measured T, in the range 4-11 K, and the calculated values for both bct and
fcc phases, in the range 60-100 K. The calculation reveals that the transition
from the fcc to bct phase, as a result of increasing volume or decreasing
pressure, is caused by the softening of the X-point transverse phonons. This
phonon softening also causes large electron-phonon coupling for high volumes in
the fcc phase, resulting in coupling constants in excess of 2.5 and T
nearing 100 K. We discuss possible causes as to why the experiment might have
revealed T's much lower than what is suggested by the present study. The
main assertion of this paper is that the possibility of high T, in excess
of 50 K, in high pressure pure metallic phases of boron cannot be ruled out,
thus substantiating the need for further experimental investigations of the
superconducting properties of high pressure pure phases of boron.Comment: 16 pages, 8 figures, 1 Tabl
Third-Generation TB-LMTO
We describe the screened Korringa-Kohn-Rostoker (KKR) method and the
third-generation linear muffin-tin orbital (LMTO) method for solving the
single-particle Schroedinger equation for a MT potential. The simple and
popular formalism which previously resulted from the atomic-spheres
approximation (ASA) now holds in general, that is, it includes downfolding and
the combined correction. Downfolding to few-orbital, possibly short-ranged,
low-energy, and possibly orthonormal Hamiltonians now works exceedingly well,
as is demonstrated for a high-temperature superconductor. First-principles sp3
and sp3d5 TB Hamiltonians for the valence and lowest conduction bands of
silicon are derived. Finally, we prove that the new method treats overlap of
the potential wells correctly to leading order and we demonstrate how this can
be exploited to get rid of the empty spheres in the diamond structure.Comment: latex2e, 32 printed pages, Postscript figs, to be published in:
Tight-Binding Approach to Computational Materials Science, MRS Symposia
Proceedings No. 491 (MRS, Pittsburgh, 1998
Calculations of Hubbard U from first-principles
The Hubbard \emph{U} of the \emph{3d} transition metal series as well as
SrVO, YTiO, Ce and Gd has been estimated using a recently proposed
scheme based on the random-phase approximation. The values obtained are
generally in good accord with the values often used in model calculations but
for some cases the estimated values are somewhat smaller than those used in the
literature. We have also calculated the frequency-dependent \emph{U} for some
of the materials. The strong frequency dependence of \emph{U} in some of the
cases considered in this paper suggests that the static value of \emph{U} may
not be the most appropriate one to use in model calculations. We have also made
comparison with the constrained LDA method and found some discrepancies in a
number of cases. We emphasize that our scheme and the constrained LDA method
theoretically ought to give similar results and the discrepancies may be
attributed to technical difficulties in performing calculations based on
currently implemented constrained LDA schemes.Comment: 24 pages, 13 figures; Submitted to Phys. Rev.
The Structure of Barium in the hcp Phase Under High Pressure
Recent experimental results on two hcp phases of barium under high pressure
show interesting variation of the lattice parameters. They are here interpreted
in terms of electronic structure calculation by using the LMTO method and
generalized pseudopotential theory (GPT) with a NFE-TBB approach. In phase II
the dramatic drop in c/a is an instability analogous to that in the group II
metals but with the transfer of s to d electrons playing a crucial role in Ba.
Meanwhile in phase V, the instability decrease a lot due to the core repulsion
at very high pressure. PACS numbers: 62.50+p, 61.66Bi, 71.15.Ap, 71.15Hx,
71.15LaComment: 29 pages, 8 figure
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