1,293 research outputs found
Low-velocity anisotropic Dirac fermions on the side surface of topological insulators
We report anisotropic Dirac-cone surface bands on a side-surface geometry of
the topological insulator BiSe revealed by first-principles
density-functional calculations. We find that the electron velocity in the
side-surface Dirac cone is anisotropically reduced from that in the
(111)-surface Dirac cone, and the velocity is not in parallel with the wave
vector {\bf k} except for {\bf k} in high-symmetry directions. The size of the
electron spin depends on the direction of {\bf k} due to anisotropic variation
of the noncollinearity of the electron state. Low-energy effective Hamiltonian
is proposed for side-surface Dirac fermions, and its implications are presented
including refractive transport phenomena occurring at the edges of tological
insulators where different surfaces meet.Comment: 4 pages, 2 columns, 4 figure
Optical properties of SiC nanotubes: A systematic study
The band structure and optical dielectric function of
single-walled zigzag
[(3,0),(4,0),(5,0),(6,0),(8,0),(9,0),(12,0),(16,0),(20,0),(24,0)], armchair
[(3,3),(4,4),(5,5),(8,8),(12,12),(15,15)], and chiral
[(4,2),(6,2),(8,4),(10,4)] SiC-NTs as well as the single honeycomb SiC sheet
have been calculated within DFT with the LDA. It is found that all the SiC
nanotubes are semiconductors, except the ultrasmall (3,0) and (4,0) zigzag
tubes which are metallic. Furthermore, the band gap of the zigzag SiC-NTs which
is direct, may be reduced from that of the SiC sheet to zero by reducing the
diameter (), though the band gap for all the SiC nanotubes with a diameter
larger than ~20 \AA is almost independent of diameter. For the electric
field parallel to the tube axis (), the for
all the SiC-NTs with a moderate diameter (say, 8 \AA) in the
low-energy region (0~6 eV) consists of a single distinct peak at ~3 eV.
However, for the small diameter SiC nanotubes such as the (4,2),(4,4) SiC-NTs,
the spectrum does deviate markedly from this general behavior. In
the high-energy region (from 6 eV upwards), the for all the
SiC-NTs exhibit a broad peak centered at ~7 eV. For the electric field
perpendicular to the tube axis (), the spectrum of
all the SiC-NTs except the (4,4), (3,0) and (4,0) nanotubes, in the low energy
region also consists of a pronounced peak at around 3 eV whilst in the
high-energy region is roughly made up of a broad hump starting from 6 eV. The
magnitude of the peaks is in general about half of the magnitude of the
corresponding ones for
Activated O2 dissociation and formation of oxide islands on the Be(0001) surface: Another atomistic model for metal oxidation
By simulating the dissociation of O2 molecules on the Be(0001) surface using
the first-principles molecular dynamics approach, we propose a new atomistic
model for the surface oxidation of sp metals. In our model, only the
dissociation of the first oxygen molecule needs to overcome an energy barrier,
while the subsequent oxygen molecules dissociate barrierlessly around the
adsorption area. Consequently, oxide islands form on the metal surface, and
grow up in a lateral way. We also discover that the firstly dissociated oxygen
atoms are not so mobile on the Be(0001) surface, as on the Al(111) surface. Our
atomistic model enlarges the knowledge on metal surface oxidations by perfectly
explaining the initial stage during the surface oxidation of Be, and might be
applicable to some other sp metal surfaces.Comment: 5 pages, 4 figure
Transferable Pair Potentials for CdS and ZnS Crystals
A set of interatomic pair potentials is developed for CdS and ZnS crystals.
We show that a simple energy function, which has been used to describe the
properties of CdSe [J. Chem. Phys. 116, 258 (2002)], can be parametrized to
accurately describe the lattice and elastic constants, and phonon dispersion
relations of bulk CdS and ZnS in the wurtzite and rocksalt crystal structures.
The predicted coexistence pressure of the wurtzite and rocksalt structures, as
well as the equation of state are in good agreement with experimental
observations. These new pair potentials enable the study of a wide range of
processes in bulk and nanocrystalline II-VI semiconductor materials
Structure stability in the simple element sodium under pressure
The simple alkali metal Na, that crystallizes in a body-centred cubic
structure at ambient pressure, exhibits a wealth of complex phases at extreme
conditions as found by experimental studies. The analysis of the mechanism of
stabilization of some of these phases, namely, the low-temperature Sm-type
phase and the high-pressure cI16 and oP8 phases, shows that they satisfy the
criteria for the Hume-Rothery mechanism. These phases appear to be stabilized
due to a formation of numerous planes in a Brillouin-Jones zone in the vicinity
of the Fermi sphere of Na, which leads to the reduction of the overall
electronic energy. For the oP8 phase, this mechanism seems to be working if one
assumes that Na becomes divalent metal at this density. The oP8 phase of Na is
analysed in comparison with the MnP-type oP8 phases known in binary compounds,
as well as in relation to the hP4 structure of the NiAs-type
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Electronic structure of Pd multi-layers on Re(0001): the role of charge transfer
Understanding the origin of the properties of metal-supported metal thin films is important for the rational design of bimetallic catalysts and other applications, but it is generally difficult to separate effects related to strain from those arising from interface interactions. Here we use density functional (DFT) theory to examine the structure and electronic behavior of few-layer palladium films on the rhenium (0001) surface, where there is negligible interfacial strain and therefore other effects can be isolated. Our DFT calculations predict stacking sequences and interlayer separations in excellent agreement with quantitative low-energy electron diffraction experiments. By theoretically simulating the Pd core-level X-ray photoemission spectra (XPS) of the films, we are able to interpret and assign the basic features of both low-resolution and high-resolution XPS measurements. The core levels at the interface shift to more negative energies, rigidly following the shifts in the same direction of the valence d-band center. We demonstrate that the valence band shift at the interface is caused by charge transfer from Re to Pd, which occurs mainly to valence states of hybridized s-p character rather than to the Pd d-band. Since the d-band filling is roughly constant, there is a correlation between the d-band center shift and its bandwidth. The resulting effect of this charge transfer on the valence d-band is thus analogous to the application of a lateral compressive strain on the adlayers. Our analysis suggests that charge transfer should be considered when describing the origin of core and valence band shifts in other metal / metal adlayer systems
Yb2+-doped SrCl2: electronic structure of impurity states and impurity-trapped excitons
First-principles electronic structure calculations of the excited states of Yb2+-doped Sr Cl2 crystals up to 65 000 cm-1 reveal the existence of unexpected excited states with double-well potential energy surfaces and dual electronic structure lying above and very close in energy to the 4f 135d manifold, with which they interact strongly through spin-orbit coupling. The double-well energy curves result from avoided crossings between Yb-trapped exciton states (more stable at short YbâCl distances) and 4f 136s impurity states (more stable at long YbâCl distances); the former are found to be preionization states in which the impurity holds the excited electron in close lying empty interstitials located outside the YbCl8 moiety. Spin-orbit coupling between the double-well states and the lower lying 4f 135d  impurity states spreads the dual electronic structure character to lower energies and, hence, the instability of the divalent oxidation state is also spread. To some extent, the dual electronic structure (impurity-trapped excitonâimpurity state) of some excited states expresses and gives support to hypotheses of interaction between Yb2+ and Yb3+ pairs proposed to understand the complex spectroscopy of the material and conciliates these hypotheses with interpretations in terms of the existence of only one type of Yb2+ defect. The results presented confirm the presence of impurity states of the 4f 136s configuration among the 4f 135d manifolds, as proposed in literature, but their energies are very different from those assumed. The Yb-trapped excitons found in this chloride host can be seen as precursors of the luminescent Yb-trapped excitons characterized experimentally in the isomorphous SrF2 crystals
Electronic structure and the glass transition in pnictide and chalcogenide semiconductor alloys. Part I: The formation of the -network
Semiconductor glasses exhibit many unique optical and electronic anomalies.
We have put forth a semi-phenomenological scenario (J. Chem. Phys. 132, 044508
(2010)) in which several of these anomalies arise from deep midgap electronic
states residing on high-strain regions intrinsic to the activated transport
above the glass transition. Here we demonstrate at the molecular level how this
scenario is realized in an important class of semiconductor glasses, namely
chalcogen and pnictogen containing alloys. Both the glass itself and the
intrinsic electronic midgap states emerge as a result of the formation of a
network composed of -bonded atomic -orbitals that are only weakly
hybridized. Despite a large number of weak bonds, these -networks are
stable with respect to competing types of bonding, while exhibiting a high
degree of structural degeneracy. The stability is rationalized with the help of
a hereby proposed structural model, by which -networks are
symmetry-broken and distorted versions of a high symmetry structure. The latter
structure exhibits exact octahedral coordination and is fully
covalently-bonded. The present approach provides a microscopic route to a fully
consistent description of the electronic and structural excitations in vitreous
semiconductors.Comment: 22 pages, 17 figures, revised version, final version to appear in J.
Chem. Phy
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