748 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, phase stability and chemical bonding in ThAl and ThAlH
We present the results of theoretical investigation on the electronic
structure, bonding nature and ground state properties of ThAl and
ThAlH using generalized-gradient-corrected first-principles
full-potential density-functional calculations. ThAlH has been reported
to violate the "2 \AA rule" of H-H separation in hydrides. From our total
energy as well as force-minimization calculations, we found a shortest H-H
separation of 1.95 {\AA} in accordance with recent high resolution powder
neutron diffraction experiments. When the ThAl matrix is hydrogenated, the
volume expansion is highly anisotropic, which is quite opposite to other
hydrides having the same crystal structure. The bonding nature of these
materials are analyzed from the density of states, crystal-orbital Hamiltonian
population and valence-charge-density analyses. Our calculation predicts
different nature of bonding for the H atoms along and . The strongest
bonding in ThAlH is between Th and H along which form dumb-bell
shaped H-Th-H subunits. Due to this strong covalent interaction there is very
small amount of electrons present between H atoms along which makes
repulsive interaction between the H atoms smaller and this is the precise
reason why the 2 {\AA} rule is violated. The large difference in the
interatomic distances between the interstitial region where one can accommodate
H in the and planes along with the strong covalent interaction
between Th and H are the main reasons for highly anisotropic volume expansion
on hydrogenation of ThAl.Comment: 14 pages, 9 figure
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
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
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
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
Effect of Layer-Stacking on the Electronic Structure of Graphene Nanoribbons
The evolution of electronic structure of graphene nanoribbons (GNRs) as a
function of the number of layers stacked together is investigated using
\textit{ab initio} density functional theory (DFT) including interlayer van der
Waals interactions. Multilayer armchair GNRs (AGNRs), similar to single-layer
AGNRs, exhibit three classes of band gaps depending on their width. In zigzag
GNRs (ZGNRs), the geometry relaxation resulting from interlayer interactions
plays a crucial role in determining the magnetic polarization and the band
structure. The antiferromagnetic (AF) interlayer coupling is more stable
compared to the ferromagnetic (FM) interlayer coupling. ZGNRs with the AF
in-layer and AF interlayer coupling have a finite band gap while ZGNRs with the
FM in-layer and AF interlayer coupling do not have a band gap. The ground state
of the bi-layer ZGNR is non-magnetic with a small but finite band gap. The
magnetic ordering is less stable in multilayer ZGNRs compared to single-layer
ZGNRs. The quasipartcle GW corrections are smaller for bilayer GNRs compared to
single-layer GNRs because of the reduced Coulomb effects in bilayer GNRs
compared to single-layer GNRs.Comment: 10 pages, 5 figure
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
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