692 research outputs found
Bonding in MgSi and AlMgSi Compounds Relevant to AlMgSi Alloys
The bonding and stability of MgSi and AlMgSi compounds relevant to AlMgSi
alloys is investigated with the use of (L)APW+(lo) DFT calculations. We show
that the and phases found in the precipitation sequence are
characterised by the presence of covalent bonds between Si-Si nearest neighbour
pairs and covalent/ionic bonds between Mg-Si nearest neighbour pairs. We then
investigate the stability of two recently discovered precipitate phases, U1 and
U2, both containing Al in addition to Mg and Si. We show that both phases are
characterised by tightly bound Al-Si networks, made possible by a transfer of
charge from the Mg atoms.Comment: 11 pages, 30 figures, submitted to Phys. Rev.
Electronic structure and magnetic properties of the graphene/Fe/Ni(111) intercalation-like system
The electronic structure and magnetic properties of the graphene/Fe/Ni(111)
system were investigated via combination of the density functional theory
calculations and electron-spectroscopy methods. This system was prepared via
intercalation of thin Fe layer (1 ML) underneath graphene on Ni(111) and its
inert properties were verified by means of photoelectron spectroscopy.
Intercalation of iron in the space between graphene and Ni(111) changes
drastically the magnetic response from the graphene layer that is explained by
the formation of the highly spin-polarized quantum-well state in the
thin iron layer.Comment: Manuscript and supplementary material
Quasi-molecular and atomic phases of dense solid hydrogen
The high-pressure phases of solid hydrogen are of fundamental interest and
relevant to the interior of giant planets; however, knowledge of these phases
is far from complete. Particle swarm optimization (PSO) techniques were applied
to a structural search, yielding hitherto unexpected high-pressure phases of
solid hydrogen at pressures up to 5 TPa. An exotic quasi-molecular mC24
structure (space group C2/c, stable at 0.47-0.59 TPa) with two types of
intramolecular bonds was predicted, providing a deeper understanding of
molecular dissociation in solid hydrogen, which has been a mystery for decades.
We further predicted the existence of two atomic phases: (i) the oC12 structure
(space group Cmcm, stable at > 2.1 TPa), consisting of planar H3 clusters, and
(ii) the cI16 structure, previously observed in lithium and sodium, stable
above 3.5 TPa upon consideration of the zero-point energy. This work clearly
revised the known zero-temperature and high-pressure (>0.47 TPa) phase diagram
for solid hydrogen and has implications for the constituent structures of giant
planets.Comment: accepted in The Journal of Physical Chemistr
Linear-response theory and lattice dynamics: a muffin-tin orbital approach
A detailed description of a method for calculating static linear-response
functions in the problem of lattice dynamics is presented. The method is based
on density functional theory and it uses linear muffin-tin orbitals as a basis
for representing first-order corrections to the one-electron wave functions. As
an application we calculate phonon dispersions in Si and NbC and find good
agreement with experiments.Comment: 18 pages, Revtex, 2 ps figures, uuencoded, gzip'ed, tar'ed fil
All electron and pseudopotential study of the spin polarization of the V (001) surface: LDA versus GGA
The spin-polarization at the V(001) surface has been studied by using
different local (LSDA) and semilocal (GGA) approximations to the
exchange-correlation potential of DFT within two ab initio methods: the
all-electron TB-LMTO-ASA and the pseudopotential LCAO code SIESTA (Spanish
Initiative for Electronic Simulations with Thousands of Atoms). A comparative
analysis is performed first for the bulk and then for a N-layer V(001) film (7
< N < 15). The LSDA approximation leads to a non magnetic V(001) surface with
both theoretical models in agreement (disagreement) with magneto-optical Kerr
(electron-capture spectroscopy) experiments. The GGA within the pseudopotential
method needs thicker slabs than the LSDA to yield zero moment at the central
layer, giving a high surface magnetization (1.70 Bohr magnetons), in contrast
with the non magnetic solution obtained by means of the all-electron code.Comment: 12 pages, 1 figure. Latex gzipped tar fil
Dynamical properties of liquid Al near melting. An orbital-free molecular dynamics study
The static and dynamic structure of liquid Al is studied using the orbital
free ab-initio molecular dynamics method. Two thermodynamic states along the
coexistence line are considered, namely T = 943 K and 1323 K for which X-ray
and neutron scattering data are available. A new kinetic energy functional,
which fulfills a number of physically relevant conditions is employed, along
with a local first principles pseudopotential. In addition to a comparison with
experiment, we also compare our ab-initio results with those obtained from
conventional molecular dynamics simulations using effective interionic pair
potentials derived from second order pseudopotential perturbation theory.Comment: 15 pages, 12 figures, 2 tables, submitted to PR
Instability, Intermixing and Electronic Structure at the Epitaxial LaAlO3/SrTiO3(001) Heterojunction
The question of stability against diffusional mixing at the prototypical
LaAlO3/SrTiO3(001) interface is explored using a multi-faceted experimental and
theoretical approach. We combine analytical methods with a range of
sensitivities to elemental concentrations and spatial separations to
investigate interfaces grown using on-axis pulsed laser deposition. We also
employ computational modeling based on the density function theory as well as
classical force fields to explore the energetic stability of a wide variety of
intermixed atomic configurations relative to the idealized, atomically abrupt
model. Statistical analysis of the calculated energies for the various
configurations is used to elucidate the relative thermodynamic stability of
intermixed and abrupt configurations. We find that on both experimental and
theoretical fronts, the tendency toward intermixing is very strong. We have
also measured and calculated key electronic properties such as the presence of
electric fields and the value of the valence band discontinuity at the
interface. We find no measurable electric field in either the LaAlO3 or SrTiO3,
and that the valence band offset is near zero, partitioning the band
discontinuity almost entirely to the conduction band edge. Moreover, we find
that it is not possible to account for these electronic properties
theoretically without including extensive intermixing in our physical model of
the interface. The atomic configurations which give the greatest electrostatic
stability are those that eliminate the interface dipole by intermixing, calling
into question the conventional explanation for conductivity at this interface -
electronic reconstruction. Rather, evidence is presented for La indiffusion and
doping of the SrTiO3 below the interface as being the cause of the observed
conductivity
Mechanical and Electronic Properties of MoS Nanoribbons and Their Defects
We present our study on atomic, electronic, magnetic and phonon properties of
one dimensional honeycomb structure of molybdenum disulfide (MoS) using
first-principles plane wave method. Calculated phonon frequencies of bare
armchair nanoribbon reveal the fourth acoustic branch and indicate the
stability. Force constant and in-plane stiffness calculated in the harmonic
elastic deformation range signify that the MoS nanoribbons are stiff quasi
one dimensional structures, but not as strong as graphene and BN nanoribbons.
Bare MoS armchair nanoribbons are nonmagnetic, direct band gap
semiconductors. Bare zigzag MoS nanoribbons become half-metallic as a
result of the (2x1) reconstruction of edge atoms and are semiconductor for
minority spins, but metallic for the majority spins. Their magnetic moments and
spin-polarizations at the Fermi level are reduced as a result of the
passivation of edge atoms by hydrogen. The functionalization of MoS
nanoribbons by adatom adsorption and vacancy defect creation are also studied.
The nonmagnetic armchair nanoribbons attain net magnetic moment depending on
where the foreign atoms are adsorbed and what kind of vacancy defect is
created. The magnetization of zigzag nanoribbons due to the edge states is
suppressed in the presence of vacancy defects.Comment: 11 pages, 5 figures, first submitted at November 23th, 200
Defect-induced room temperature ferromagnetism in B-doped ZnO
ZnO microrods were grown on glass substrates by the spray pyrolysis method and boron was doped into the ZnO microrods by diffusion. X-ray diffraction results confirmed that the incorporation of B leads to a slight reduction in the deposit texture. Scanning electron microscopy measurements showed that the morphology of the ZnO samples changed from a microrod to nanocrystalline structure with B-doping. Photoluminescence data indicate that B-doping leads to a relative increase of the unstructured green band intensity. Magnetic measurements revealed that B-doped ZnO samples exhibited room temperature ferromagnetism related to defects, in agreement with first principles theoretical calculations
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