2,022 research outputs found
Broad boron sheets and boron nanotubes: An ab initio study of structural, electronic, and mechanical properties
Based on a numerical ab initio study, we discuss a structure model for a
broad boron sheet, which is the analog of a single graphite sheet, and the
precursor of boron nanotubes. The sheet has linear chains of sp hybridized
sigma bonds lying only along its armchair direction, a high stiffness, and
anisotropic bonds properties. The puckering of the sheet is explained as a
mechanism to stabilize the sp sigma bonds. The anisotropic bond properties of
the boron sheet lead to a two-dimensional reference lattice structure, which is
rectangular rather than triangular. As a consequence the chiral angles of
related boron nanotubes range from 0 to 90 degrees. Given the electronic
properties of the boron sheets, we demonstrate that all of the related boron
nanotubes are metallic, irrespective of their radius and chiral angle, and we
also postulate the existence of helical currents in ideal chiral nanotubes.
Furthermore, we show that the strain energy of boron nanotubes will depend on
their radii, as well as on their chiral angles. This is a rather unique
property among nanotubular systems, and it could be the basis of a different
type of structure control within nanotechnology.Comment: 16 pages, 17 figures, 2 tables, Versions: v1=preview, v2=first final,
v3=minor corrections, v4=document slightly reworke
Vacancy complexes with oversized impurities in Si and Ge
In this paper we examine the electronic and geometrical structure of
impurity-vacancy complexes in Si and Ge. Already Watkins suggested that in Si
the pairing of Sn with the vacancy produces a complex with the Sn-atom at the
bond center and the vacancy split into two half vacancies on the neighboring
sites. Within the framework of density-functional theory we use two
complementary ab initio methods, the pseudopotential plane wave (PPW) method
and the all-electron Kohn-Korringa-Rostoker (KKR) method, to investigate the
structure of vacancy complexes with 11 different sp-impurities. For the case of
Sn in Si, we confirm the split configuration and obtain good agreement with EPR
data of Watkins. In general we find that all impurities of the 5sp and 6sp
series in Si and Ge prefer the split-vacancy configuration, with an energy gain
of 0.5 to 1 eV compared to the substitutional complex. On the other hand,
impurities of the 3sp and 4sp series form a (slightly distorted) substitutional
complex. Al impurities show an exception from this rule, forming a split
complex in Si and a strongly distorted substitutional complex in Ge. We find a
strong correlation of these data with the size of the isolated impurities,
being defined via the lattice relaxations of the nearest neighbors.Comment: 8 pages, 4 bw figure
Application of the Cluster Variation Method to Spin Ice Systems on the Pyrochlore Lattice
The cactus approximation in the cluster variation method is applied to the
spin ice system with nearest neighbor ferromagnetic coupling. The temperature
dependences of the entropy and the specific heat show qualitatively good
agreement with those observed by Monte Carlo simulations and experiments, and
the Pauling value is reproduced for the residual entropy. The analytic
expression of the q-dependent magnetic susceptibility is obtained, from which
the absence of magnetic phase transition is confirmed. The neutron scattering
pattern is also evaluated and found to be consistent with that obtained from
Monte Carlo simulations.Comment: 8 pages, 7 figure
Quasiparticle band structure of infinite hydrogen fluoride and hydrogen chloride chains
We study the quasiparticle band structure of isolated, infinite HF and HCl
bent (zigzag) chains and examine the effect of the crystal field on the energy
levels of the constituent monomers. The chains are one of the simplest but
realistic models of the corresponding three-dimensional crystalline solids. To
describe the isolated monomers and the chains, we set out from the Hartree-Fock
approximation, harnessing the advanced Green's function methods "local
molecular orbital algebraic diagrammatic construction" (ADC) scheme and "local
crystal orbital ADC" (CO-ADC) in a strict second order approximation, ADC(2,2)
and CO-ADC(2,2), respectively, to account for electron correlations. The
configuration space of the periodic correlation calculations is found to
converge rapidly only requiring nearest-neighbor contributions to be regarded.
Although electron correlations cause a pronounced shift of the quasiparticle
band structure of the chains with respect to the Hartree-Fock result, the
bandwidth essentially remains unaltered in contrast to, e.g., covalently bound
compounds.Comment: 11 pages, 6 figures, 6 tables, RevTeX4, corrected typoe
Condensation of a tetrahedra rigid-body libration mode in HoBaCo4O7 : the origin of phase transition at 355 K
Rietveld profiles, Moessbauer spectra and x-ray absorption fine structure
(XAFS) were analyzed through the structural phase transition at Ts = 355 K in
HoBaCo4O7. Excess of the oxygen content over O7 was avoided via annealing the
samples in argon flow at 600 degree C. Space groups (S.G.) Pbn21c and P63mc
were used to refine the structure parameters in the low- and high-temperature
phases, respectively. Additionally, the Cmc21 symmetry was considered as a
concurrent model of structure of the low-temperature phase. In the
high-temperature phase, severe anisotropy of thermal motion of the major part
of the oxygen atoms was observed. This anisotropic motion turns to be quenched
as the sample is cooled below Ts. The variation of quadrupole splitting near Ts
is not similar to a steplike anomaly frequently seen at the charge-ordering
transition. We observe instead a dip-like anomaly of the average quadrupole
splitting near Ts. Narrow distribution of the electric field gradient (EFG)
over different cobalt sites is observed and explained on the basis of
point-charge model. XAFS spectra show no evidence of significant difference
between YBaCo4O7 (T > Ts) and HoBaCo4O7 (T < Ts). The origin of the transition
at Ts is ascribed to the condensation of the libration phonon mode associated
with the rigid-body rotational movements of the starlike tetrahedral units, the
building blocks of kagome network. It is shown that the condensation of the
libration mode is not compatible with translation symmetry for the hexagonal
S.G., but compatible for the orthorhombic S.G. The orthorhombic lattice
parameters and EFG components (Vxx, Vyy, Vzz) vary smoothly with temperature at
approaching Ts and closely follow each other.Comment: 13 figure
Microscopic dynamics and relaxation processes in liquid Hydrogen Fluoride
Inelastic x-ray scattering and Brillouin light scattering measurements of the
dynamic structure factor of liquid hydrogen fluoride have been performed in the
temperature range. The data, analysed using a viscoelastic
model with a two timescale memory function, show a positive dispersion of the
sound velocity between the low frequency value and the high
frequency value . This finding confirms the existence of
a structural () relaxation directly related to the dynamical
organization of the hydrogen bonds network of the system. The activation energy
of the process has been extracted by the analysis of the temperature
behavior of the relaxation time that follows an Arrhenius law.
The obtained value for , when compared with that observed in another
hydrogen bond liquid as water, suggests that the main parameter governing the
-relaxation process is the number of the hydrogen bonds per molecule.Comment: 9 pages and 12 figure
Dipolar Interactions and Origin of Spin Ice in Ising Pyrochlore Magnets
Recent experiments suggest that the Ising pyrochlore magnets and display qualitative
properties of the spin ice model proposed by Harris {\it et al.} \prl {\bf 79},
2554 (1997). We discuss the dipolar energy scale present in both these
materials and consider how they can display spin ice behavior {\it despite} the
presence of long range interactions. Specifically, we present numerical
simulations and a mean field analysis of pyrochlore Ising systems in the
presence of nearest neighbor exchange and long range dipolar interactions. We
find that two possible phases can occur, a long range ordered antiferromagnetic
one and the other dominated by spin ice features. Our quantitative theory is in
very good agreement with experimental data on both
and . We suggest that the nearest neighbor exchange in
is {\it antiferromagnetic} and that spin ice behavior
is induced by long range dipolar interactions.Comment: 4 postscript figures included. Submitted to Physical Review Letters
Contact: [email protected]
Ground State Entropy of Potts Antiferromagnets: Bounds, Series, and Monte Carlo Measurements
We report several results concerning , the
exponent of the ground state entropy of the Potts antiferromagnet on a lattice
. First, we improve our previous rigorous lower bound on for
the honeycomb (hc) lattice and find that it is extremely accurate; it agrees to
the first eleven terms with the large- series for . Second, we
investigate the heteropolygonal Archimedean lattice, derive a
rigorous lower bound, on , and calculate the large- series
for this function to where . Remarkably, these agree
exactly to all thirteen terms calculated. We also report Monte Carlo
measurements, and find that these are very close to our lower bound and series.
Third, we study the effect of non-nearest-neighbor couplings, focusing on the
square lattice with next-nearest-neighbor bonds.Comment: 13 pages, Latex, to appear in Phys. Rev.
Exact T=0 Partition Functions for Potts Antiferromagnets on Sections of the Simple Cubic Lattice
We present exact solutions for the zero-temperature partition function of the
-state Potts antiferromagnet (equivalently, the chromatic polynomial ) on
tube sections of the simple cubic lattice of fixed transverse size and arbitrarily great length , for sizes and and boundary conditions (a) and (b)
, where () denote free (periodic) boundary
conditions. In the limit of infinite-length, , we calculate the
resultant ground state degeneracy per site (= exponent of the ground-state
entropy). Generalizing from to , we determine
the analytic structure of and the related singular locus which
is the continuous accumulation set of zeros of the chromatic polynomial. For
the limit of a given family of lattice sections, is
analytic for real down to a value . We determine the values of
for the lattice sections considered and address the question of the value of
for a -dimensional Cartesian lattice. Analogous results are presented
for a tube of arbitrarily great length whose transverse cross section is formed
from the complete bipartite graph .Comment: 28 pages, latex, six postscript figures, two Mathematica file
Collective dynamics in crystalline polymorphs of ZnCl: potential modelling and inelastic neutron scattering study
We report a phonon density of states measurement of -ZnCl using
the coherent inelastic neutron scattering technique and a lattice dynamical
calculation in four crystalline phases of ZnCl using a transferable
interatomic potential. The model calculations agree reasonably well with the
available experimental data on the structures, specific heat, Raman frequencies
and their pressure variation in various crystalline phases. The calculated
results have been able to provide a fair description of the vibrational as well
as the thermodynamic properties of ZnCl in all its four phases.Comment: Accepted in J. Phys.: Condens. Matte
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