5,979 research outputs found
Ab-initio electron transport calculations of carbon based string structures
First-principles calculations show that monatomic strings of carbon have high
cohesive energy and axial strength, and exhibit stability even at high
temperatures. Due to their flexibility and reactivity, carbon chains are
suitable for structural and chemical functionalizations; they form also stable
ring, helix, grid and network structures. Analysis of electronic conductance of
various infinite, finite and doped string structures reveal fundamental and
technologically interesting features. Changes in doping and geometry give rise
to dramatic variations in conductance. In even-numbered linear chains strain
induces substantial decrease of conductance. The double covalent bonding of
carbon atoms underlies their unusual chemical, mechanical and transport
properties.Comment: 4 pages, 4 figure
First-principles calculations of step formation energies and step interactions on TiN(001)
We study the formation energies and repulsive interactions of monatomic steps
on the TiN(001) surface, using density functional total-energy calculations.
The calculated formation energy of [100] oriented steps agree well with
recently reported experimental values; these steps are shown to have a rumpled
structure, with the Ti atoms undergoing larger displacements than the N atoms.
For steps that are parallel to [110], our calculations predict a nitrogen (N)
termination, as the corresponding formation energy is several hundred meV/\AA \
smaller than that of Ti-terminated steps
Structural, electronic and magnetic properties of SrRuO under epitaxial strain
Using density functional theory within the local spin density approximation,
structural, electronic and magnetic properties of SRO are investigated. We
examine the magnitude of the orthorhombic distortion in the ground state and
also the effects of applying epitaxial constraints, whereby the influence of
large (in the range of ) in-plane strain resulting from coherent
epitaxy, for both [001] and [110] oriented films, have been isolated and
investigated. The overall pattern of the structural relaxations reveal coherent
distortions of the oxygen octahedra network, which determine stability of the
magnetic moment on the Ru ion. The structural and magnetic parameters exhibit
substantial changes allowing us to discuss the role of symmetry and
possibilities of magneto-structural tuning of \SRO-based thin film structures.Comment: 11 page
{\it Ab initio} calculations of magnetic structure and lattice dynamics of Fe/Pt multilayers
The magnetization distribution, its energetic characterization by the
interlayer coupling constants and lattice dynamics of (001)-oriented Fe/Pt
multilayers are investigated using density functional theory combined with the
direct method to determine phonon frequencies. It is found that ferromagnetic
order between consecutive Fe layers is favoured, with the enhanced magnetic
moments at the interface. The bilinear and biquadratic coupling coefficients
between Fe layers are shown to saturate fast with increasing thickness of
nonmagnetic Pt layers which separate them. The phonon calculations demonstrate
a rather strong dependence of partial iron phonon densities of states on the
actual position of Fe monolayer in the multilayer structure.Comment: 7 pages, 8 figure
Half-metallic properties of atomic chains of carbon-transition metal compounds
We found that magnetic ground state of one-dimensional atomic chains of
carbon-transition metal compounds exhibit half-metallic properties. They are
semiconductors for one spin-direction, but show metallic properties for the
opposite direction. The spins are fully polarized at the Fermi level and net
magnetic moment per unit cell is an integer multiple of Bohr magneton. The
spin-dependent electronic structure can be engineered by changing the number of
carbon and type of transition metal atoms. These chains, which are stable even
at high temperature and some of which keep their spin-dependent electronic
properties even under moderate axial strain, hold the promise of potential
applications in nanospintronics.Comment: 11 pages, 3 figures, 1 table
Electronic structure of the (111) and (-1-1-1) surfaces of cubic BN: A local-density-functional ab initio study
We present ab initio local-density-functional electronic structure
calculations for the (111) and (-1-1-1) surfaces of cubic BN. The energetically
stable reconstructions, namely the N adatom, N3 triangle models on the (111),
the (2x1), boron and nitrogen triangle patterns on the (-1-1-1) surface are
investigated. Band structure and properties of the surface states are discussed
in detail.Comment: 8 pages, 12 figure
Structural and Superconducting Transitions in Mg_{1-x}Al_{x}B_2
From systematic ab initio calculations of the alloy system Mg_{1-x}Al_{x}B_2,
we find a strong tendency for the formation of a superstructure characterized
by Al-rich layers. We also present a simple model, based on calculated energies
and an estimate of the configurational entropy, which suggests that the alloy
has two separate concentration regimes of phase separation, with critical
points near x = 0.25 and x = 0.75. These results, together with calculations of
electronic densities of states in several ionic arrangements, give a
qualitative explanation for the observed structural instabilities, as well as
the x-dependence of the superconducting T_c for x<0.6.Comment: 4 pp./4 figs.; revisions in responce to Referee comment
Phonon spectrum and soft-mode behavior of MgCNi_3
Temperature dependent inelastic neutron-scattering measurements of the
generalized phonon density-of-states for superconducting MgCNi_3, T_c=8 K, give
evidence for a soft-mode behavior of low-frequency Ni phonon modes. Results are
compared with ab initio density functional calculations which suggest an
incipient lattice instability of the stoichiometric compound with respect to Ni
vibrations orthogonal to the Ni-C bond direction.Comment: 4 pages, 5 figure
Convergence of many-body wavefunction expansions using a plane wave basis: from the homogeneous electron gas to the solid state
Using the finite simulation-cell homogeneous electron gas (HEG) as a model,
we investigate the convergence of the correlation energy to the complete basis
set (CBS) limit in methods utilising plane-wave wavefunction expansions. Simple
analytic and numerical results from second-order M{\o}ller-Plesset theory (MP2)
suggest a 1/M decay of the basis-set incompleteness error where M is the number
of plane waves used in the calculation, allowing for straightforward
extrapolation to the CBS limit. As we shall show, the choice of basis set
truncation when constructing many-electron wavefunctions is far from obvious,
and here we propose several alternatives based on the momentum transfer vector,
which greatly improve the rate of convergence. This is demonstrated for a
variety of wavefunction methods, from MP2 to coupled-cluster doubles theory
(CCD) and the random-phase approximation plus second-order screened exchange
(RPA+SOSEX). Finite basis-set energies are presented for these methods and
compared with exact benchmarks. A transformation can map the orbitals of a
general solid state system onto the HEG plane wave basis and thereby allow
application of these methods to more realistic physical problems.Comment: 15 pages, 9 figure
Low-Temperature Orientation Dependence of Step Stiffness on {111} Surfaces
For hexagonal nets, descriptive of {111} fcc surfaces, we derive from
combinatoric arguments a simple, low-temperature formula for the orientation
dependence of the surface step line tension and stiffness, as well as the
leading correction, based on the Ising model with nearest-neighbor (NN)
interactions. Our formula agrees well with experimental data for both Ag and
Cu{111} surfaces, indicating that NN-interactions alone can account for the
data in these cases (in contrast to results for Cu{001}). Experimentally
significant corollaries of the low-temperature derivation show that the step
line tension cannot be extracted from the stiffness and that with plausible
assumptions the low-temperature stiffness should have 6-fold symmetry, in
contrast to the 3-fold symmetry of the crystal shape. We examine Zia's exact
implicit solution in detail, using numerical methods for general orientations
and deriving many analytic results including explicit solutions in the two
high-symmetry directions. From these exact results we rederive our simple
result and explore subtle behavior near close-packed directions. To account for
the 3-fold symmetry in a lattice gas model, we invoke a novel
orientation-dependent trio interaction and examine its consequences.Comment: 11 pages, 8 figure
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