709 research outputs found
Electrons and phonons in the ternary alloy CaAlSi} as a function of composition
We report a detailed first-principles study of the structural, electronic and
vibrational properties of the superconducting C phase of the ternary
alloy CaAlSi, both in the experimental range ,
for which the alloy has been synthesised, and in the theoretical limits of high
aluminium and high silicon concentration. Our results indicate that, in the
experimental range, the dependence of the electronic bands on composition is
well described by a rigid-band model, which breaks down outside this range.
Such a breakdown, in the (theoretical) limit of high aluminium concentration,
is connected to the appearance of vibrational instabilities, and results in
important differences between CaAl and MgB. Unlike MgB, the
interlayer band and the out-of-plane phonons play a major role on the stability
and superconductivity of CaAlSi and related C intermetallic compounds
A mixed ultrasoft/normconserved pseudopotential scheme
A variant of the Vanderbilt ultrasoft pseudopotential scheme, where the
normconservation is released for only one or a few angular channels, is
presented. Within this scheme some difficulties of the truly ultrasoft
pseudopotentials are overcome without sacrificing the pseudopotential softness.
i) Ghost states are easily avoided without including semicore shells. ii) The
ultrasoft pseudo-charge-augmentation functions can be made more soft. iii) The
number of nonlocal operators is reduced. The scheme will be most useful for
transition metals, and the feasibility and accuracy of the scheme is
demonstrated for the 4d transition metal rhodium.Comment: 4 pages, 2 figure
A Fully Differential Digital CMOS Pulse UWB Generator
A new fully-digital CMOS pulse generator for impulse-radio Ultra-Wide-Band (UWB) systems is presented. First, the shape of the pulse which best fits the FCC regulation in the 3.1-5 GHz sub-band of the entire 3.1-10.6 GHz UWB bandwidth is derived and approximated using rectangular digital pulses. In particular, the number and width of pulses that approximate an ideal template is found through an ad-hoc optimization methodology. Then a fully differential digital CMOS circuit that synthesizes the pulse sequence is conceived and its functionality demonstrated through post-layout simulations. The results show a very good agreement with the FCC requirements and a low power consumptio
Variational finite-difference representation of the kinetic energy operator
A potential disadvantage of real-space-grid electronic structure methods is
the lack of a variational principle and the concomitant increase of total
energy with grid refinement. We show that the origin of this feature is the
systematic underestimation of the kinetic energy by the finite difference
representation of the Laplacian operator. We present an alternative
representation that provides a rigorous upper bound estimate of the true
kinetic energy and we illustrate its properties with a harmonic oscillator
potential. For a more realistic application, we study the convergence of the
total energy of bulk silicon using a real-space-grid density-functional code
and employing both the conventional and the alternative representations of the
kinetic energy operator.Comment: 3 pages, 3 figures, 1 table. To appear in Phys. Rev. B. Contribution
for the 10th anniversary of the eprint serve
Unresolved problems in superconductivity of CaC6
We discuss the current status of the theory of the "high-temperature"
superconductivity in intercalated graphites YbC6 and CaC6. We emphasize that
while the general picture of conventional, phonon-driven superconductivity has
already emerged and is generally accepted, there are still interesting problems
with this picture, such as weak-coupling regime inferred from specific heat
suggesting coupling exclusively with high-energy carbon phonons coming in
direct contradiction with the isotope effect measurements suggesting coupling
exclusively with the low-energy intercalant modes. At the same time, the first
principle calculations, while explaining Tc, contradict both of the experiments
above by predicting equal coupling with both groups of phonons.Comment: Contribution to the Proceedings of the M2S Conference in Dresden,
200
Theoretical Study of Cubic Structures Based on Fullerene Carbon Clusters: CC and (C
We study a new hypothetical form of solid carbon \csc, with a unit cell which
is composed of the \cs \ fullerene cluster and an additional single carbon atom
arranged in the zincblende structure. Using {\it ab initio} calculations, we
show that this new form of solid carbon has lower energy than hyperdiamond, the
recently proposed form composed of \cs \ units in the diamond structure. To
understand the bonding character of of these cluster-based solids, we analyze
the electronic structure of \csc \ and of hyperdiamond and compare them to the
electronic states of crystalline cubic diamond.Comment: 15 pages, latex, no figure
Small Fermi energy and phonon anharmonicity in MgB_2 and related compounds
The remarkable anharmonicity of the E_{2g} phonon in MgB_2 has been suggested
in literature to play a primary role in its superconducting pairing. We
investigate, by means of LDA calculations, the microscopic origin of such an
anharmonicity in MgB_2, AlB_2, and in hole-doped graphite. We find that the
anharmonic character of the E_{2g} phonon is essentially driven by the small
Fermi energy of the sigma holes. We present a simple analytic model which
allows us to understand in microscopic terms the role of the small Fermi energy
and of the electronic structure. The relation between anharmonicity and
nonadiabaticity is pointed out and discussed in relation to various materials.Comment: 5 pages, 2 figures replaced with final version, accepted on Physical
Review
Timesaving Double-Grid Method for Real-Space Electronic-Structure Calculations
We present a simple and efficient technique in ab initio electronic-structure
calculation utilizing real-space double-grid with a high density of grid points
in the vicinity of nuclei. This technique promises to greatly reduce the
overhead for performing the integrals that involves non-local parts of
pseudopotentials, with keeping a high degree of accuracy. Our procedure gives
rise to no Pulay forces, unlike other real-space methods using adaptive
coordinates. Moreover, we demonstrate the potential power of the method by
calculating several properties of atoms and molecules.Comment: 4 pages, 5 figure
An efficient k.p method for calculation of total energy and electronic density of states
An efficient method for calculating the electronic structure in large systems
with a fully converged BZ sampling is presented. The method is based on a
k.p-like approximation developed in the framework of the density functional
perturbation theory. The reliability and efficiency of the method are
demostrated in test calculations on Ar and Si supercells
Relativistic separable dual-space Gaussian Pseudopotentials from H to Rn
We generalize the concept of separable dual-space Gaussian pseudopotentials
to the relativistic case. This allows us to construct this type of
pseudopotential for the whole periodic table and we present a complete table of
pseudopotential parameters for all the elements from H to Rn. The relativistic
version of this pseudopotential retains all the advantages of its
nonrelativistic version. It is separable by construction, it is optimal for
integration on a real space grid, it is highly accurate and due to its analytic
form it can be specified by a very small number of parameters. The accuracy of
the pseudopotential is illustrated by an extensive series of molecular
calculations
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