960 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
Thermodynamic stabilities of ternary metal borides: An ab initio guide for synthesizing layered superconductors
Density functional theory calculations have been used to identify stable
layered Li--B crystal structure phases derived from a recently proposed
binary metal-sandwich (MS) lithium monoboride superconductor. We show that the
MS lithium monoboride gains in stability when alloyed with electron-rich metal
diborides; the resulting ordered LiB ternary phases may form
under normal synthesis conditions in a wide concentration range of for a
number of group-III-V metals . In an effort to pre-select compounds with the
strongest electron-phonon coupling we examine the softening of the in-plane
boron phonon mode at in a large class of metal borides. Our results
reveal interesting general trends for the frequency of the in-plane boron
phonon modes as a function of the boron-boron bond length and the valence of
the metal. One of the candidates with a promise to be an MgB-type
superconductor, LiAlB, has been examined in more detail: according to
our {\it ab initio} calculations of the phonon dispersion and the
electron-phonon coupling , the compound should have a critical
temperature of K.Comment: 10 pages, 9 figures, submitted to PR
Ab initio study of the thermodynamic properties of rare-earthmagnesium intermetallics MgRE (RE=Y, Dy, Pr, Tb)
We have performed an ab initio study of the thermodynamical properties of
rare-earth-magnesium intermetallic compounds MgRE (RE=Y, Dy, Pr, Tb) with
CsCl-type B2-type structures. The calculations have been carried out the
density functional theory and density functional perturbation theory in
combination with the quasiharmonic approximation. The phonon-dispersion curves
and phonon total and partial density of states have been investigated. Our
results show that the contribution of RE atoms is dominant in phonon frequency,
and this character agrees with the previous discussion by using atomistic
simulations. The temperature dependence of various quantities such as the
thermal expansions, bulk modulus, and the heat capacity are obtained. The
electronic contributions to the specific heat are discussed, and found to be
important for the calculated MgRE intermetallics.Comment: 12 pages, 6 figure
First-principles prediction of a decagonal quasicrystal containing boron
We interpret experimentally known B-Mg-Ru crystals as quasicrystal
approximants. These approximant structures imply a deterministic decoration of
tiles by atoms that can be extended quasiperiodically. Experimentally observed
structural disorder corresponds to phason (tile flip) fluctuations.
First-principles total energy calculations reveal that many distinct tilings
lie close to stability at low temperatures. Transfer matrix calculations based
on these energies suggest a phase transition from a crystalline state at low
temperatures to a high temperature state characterized by tile fluctuations. We
predict BMgRu forms a decagonal quasicrystal that is
metastable at low temperatures and may be thermodynamically stable at high
temperatures.Comment: 4 pages, 3 figures, submitted to Phys. Rev. Let
Correlation energies by the generator coordinate method: computational aspects for quadrupolar deformations
We investigate truncation schemes to reduce the computational cost of
calculating correlations by the generator coordinate method based on mean-field
wave functions. As our test nuclei, we take examples for which accurate
calculations are available. These include a strongly deformed nucleus, 156Sm, a
nucleus with strong pairing, 120Sn, the krypton isotope chain which contains
examples of soft deformations, and the lead isotope chain which includes the
doubly magic 208Pb. We find that the Gaussian overlap approximation for angular
momentum projection is effective and reduces the computational cost by an order
of magnitude. Cost savings in the deformation degrees of freedom are harder to
realize. A straightforward Gaussian overlap approximation can be applied rather
reliably to angular-momentum projected states based on configuration sets
having the same sign deformation (prolate or oblate), but matrix elements
between prolate and oblate deformations must be treated with more care. We
propose a two-dimensional GOA using a triangulation procedure to treat the
general case with both kinds of deformation. With the computational gains from
these approximations, it should be feasible to carry out a systematic
calculation of correlation energies for the nuclear mass table.Comment: 11 pages revtex, 9 eps figure
Dirac semimetal in three dimensions
In a Dirac semimetal, the conduction and valence bands contact only at
discrete (Dirac) points in the Brillouin zone (BZ) and disperse linearly in all
directions around these critical points. Including spin, the low energy
effective theory around each critical point is a four band Dirac Hamiltonian.
In two dimensions (2D), this situation is realized in graphene without
spin-orbit coupling. 3D Dirac points are predicted to exist at the phase
transition between a topological and a normal insulator in the presence of
inversion symmetry. Here we show that 3D Dirac points can also be protected by
crystallographic symmetries in particular space-groups and enumerate the
criteria necessary to identify these groups. This reveals the possibility of 3D
analogs to graphene. We provide a systematic approach for identifying such
materials and present ab initio calculations of metastable \beta-cristobalite
BiO_2 which exhibits Dirac points at the three symmetry related X points of the
BZ.Comment: 6 pages, 4 figure
Optical properties of the Ce and La di-telluride charge density wave compounds
The La and Ce di-tellurides LaTe and CeTe are deep in the
charge-density-wave (CDW) ground state even at 300 K. We have collected their
electrodynamic response over a broad spectral range from the far infrared up to
the ultraviolet. We establish the energy scale of the single particle
excitation across the CDW gap. Moreover, we find that the CDW collective state
gaps a very large portion of the Fermi surface. Similarly to the related rare
earth tri-tellurides, we envisage that interactions and Umklapp processes play
a role in the onset of the CDW broken symmetry ground state
Theoretical study of metal borides stability
We have recently identified metal-sandwich (MS) crystal structures and shown
with ab initio calculations that the MS lithium monoboride phases are favored
over the known stoichiometric ones under hydrostatic pressure [Phys. Rev. B 73,
180501(R) (2006)]. According to previous studies synthesized lithium monoboride
tends to be boron-deficient, however the mechanism leading to this phenomenon
is not fully understood. We propose a simple model that explains the
experimentally observed off-stoichiometry and show that compared to such
boron-deficient phases the MS-LiB compounds still have lower formation enthalpy
under high pressures. We also investigate stability of MS phases for a large
class of metal borides. Our ab initio results suggest that MS noble metal
borides are less unstable than the corresponding AlB-type phases but not
stable enough to form under equilibrium conditions.Comment: 14 pages, 15 figure
Automated computation of materials properties
Materials informatics offers a promising pathway towards rational materials
design, replacing the current trial-and-error approach and accelerating the
development of new functional materials. Through the use of sophisticated data
analysis techniques, underlying property trends can be identified, facilitating
the formulation of new design rules. Such methods require large sets of
consistently generated, programmatically accessible materials data.
Computational materials design frameworks using standardized parameter sets are
the ideal tools for producing such data. This work reviews the state-of-the-art
in computational materials design, with a focus on these automated
frameworks. Features such as structural prototyping and
automated error correction that enable rapid generation of large datasets are
discussed, and the way in which integrated workflows can simplify the
calculation of complex properties, such as thermal conductivity and mechanical
stability, is demonstrated. The organization of large datasets composed of
calculations, and the tools that render them
programmatically accessible for use in statistical learning applications, are
also described. Finally, recent advances in leveraging existing data to predict
novel functional materials, such as entropy stabilized ceramics, bulk metallic
glasses, thermoelectrics, superalloys, and magnets, are surveyed.Comment: 25 pages, 7 figures, chapter in a boo
Remarks on monopole charge properties within the Generalized Coherent State Model
The Generalized Coherent State Model, proposed previously for a unified
description of magnetic and electric collective properties of nuclear systems,
is used to study the ground state band charge density as well as the E0
transitions from to . The influence of the nuclear
deformation and of angular momentum projection on the charge density is
investigated. The monopole transition amplitude has been calculated for ten
nuclei. The results are compared with some previous theoretical studies and
with the available experimental data. Our results concerning angular momentum
projection are consistent with those of previous microscopic calculations for
the ground state density. The calculations for the E0 transitions agree quite
well with the experimental data. Issues like how the shape transitions or shape
coexistence are reflected in the behavior are also addressed.Comment: 32 pages, 7 figure
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