196 research outputs found
Simulation of hydrogenated graphene Field-Effect Transistors through a multiscale approach
In this work, we present a performance analysis of Field Effect Transistors
based on recently fabricated 100% hydrogenated graphene (the so-called
graphane) and theoretically predicted semi-hydrogenated graphene (i.e.
graphone). The approach is based on accurate calculations of the energy bands
by means of GW approximation, subsequently fitted with a three-nearest neighbor
(3NN) sp3 tight-binding Hamiltonian, and finally used to compute ballistic
transport in transistors based on functionalized graphene. Due to the large
energy gap, the proposed devices have many of the advantages provided by
one-dimensional graphene nanoribbon FETs, such as large Ion and Ion/Ioff
ratios, reduced band-to-band tunneling, without the corresponding disadvantages
in terms of prohibitive lithography and patterning requirements for circuit
integration
Pressure-Induced Simultaneous Metal-Insulator and Structural-Phase Transitions in LiH: a Quasiparticle Study
A pressure-induced simultaneous metal-insulator transition (MIT) and
structural-phase transformation in lithium hydride with about 1% volume
collapse has been predicted by means of the local density approximation (LDA)
in conjunction with an all-electron GW approximation method. The LDA wrongly
predicts that the MIT occurs before the structural phase transition. As a
byproduct, it is shown that only the use of the generalized-gradient
approximation together with the zero-point vibration produces an equilibrium
lattice parameter, bulk modulus, and an equation of state that are in excellent
agreement with experimental results.Comment: 7 pages, 4 figures, submitted to Europhysics Letter
Superconducting Gap and Pseudogap in Iron-Based Layered Superconductor La(OF)FeAs
We report high-resolution photoemission spectroscopy of newly-discovered
iron-based layered superconductor La(OF)FeAs (Tc = 24 K). We
found that the superconducting gap shows a marked deviation from the isotropic
s-wave symmetry. The estimated gap size at 5 K is 3.6 meV in the s- or axial
p-wave case, while it is 4.1 meV in the polar p- or d-wave case. We also found
a pseudogap of 15-20 meV above Tc, which is gradually filled-in with increasing
temperature and closes at temperature far above Tc similarly to copper-oxide
high-temperature superconductors.Comment: 4 pages, 3 figures, J. Phys. Soc. Jpn. Vol. 77, No. 6 (2008), in
pres
Assessing the Performance of Recent Density Functionals for Bulk Solids
We assess the performance of recent density functionals for the
exchange-correlation energy of a nonmolecular solid, by applying accurate
calculations with the GAUSSIAN, BAND, and VASP codes to a test set of 24 solid
metals and non-metals. The functionals tested are the modified
Perdew-Burke-Ernzerhof generalized gradient approximation (PBEsol GGA), the
second-order GGA (SOGGA), and the Armiento-Mattsson 2005 (AM05) GGA. For
completeness, we also test more-standard functionals: the local density
approximation, the original PBE GGA, and the Tao-Perdew-Staroverov-Scuseria
(TPSS) meta-GGA. We find that the recent density functionals for solids reach a
high accuracy for bulk properties (lattice constant and bulk modulus). For the
cohesive energy, PBE is better than PBEsol overall, as expected, but PBEsol is
actually better for the alkali metals and alkali halides. For fair comparison
of calculated and experimental results, we consider the zero-point phonon and
finite-temperature effects ignored by many workers. We show how Gaussian basis
sets and inaccurate experimental reference data may affect the rating of the
quality of the functionals. The results show that PBEsol and AM05 perform
somewhat differently from each other for alkali metal, alkaline earth metal and
alkali halide crystals (where the maximum value of the reduced density gradient
is about 2), but perform very similarly for most of the other solids (where it
is often about 1). Our explanation for this is consistent with the importance
of exchange-correlation nonlocality in regions of core-valence overlap.Comment: 32 pages, single pdf fil
Density functional investigations of defect induced mid-gap states in graphane
We have carried out ab initio electronic structure calculations on graphane
(hydrogenated graphene) with single and double vacancy defects. Our analysis of
the density of states reveal that such vacancies induce the mid gap states and
modify the band gap. The induced states are due to the unpaired electrons on
carbon atoms. Interestingly the placement and the number of such states is
found to be sensitive to the distance between the vacancies. Furthermore we
also found that in most of the cases the vacancies induce a local magnetic
moment.Comment: 15 page
Optical signature of symmetry variations and spin-valley coupling in atomically thin tungsten dichalcogenides
Motivated by the triumph and limitation of graphene for electronic
applications, atomically thin layers of group VI transition metal
dichalcogenides are attracting extensive interest as a class of graphene-like
semiconductors with a desired band-gap in the visible frequency range. The
monolayers feature a valence band spin splitting with opposite sign in the two
valleys located at corners of 1st Brillouin zone. This spin-valley coupling,
particularly pronounced in tungsten dichalcogenides, can benefit potential
spintronics and valleytronics with the important consequences of spin-valley
interplay and the suppression of spin and valley relaxations. Here we report
the first optical studies of WS2 and WSe2 monolayers and multilayers. The
efficiency of second harmonic generation shows a dramatic even-odd oscillation
with the number of layers, consistent with the presence (absence) of inversion
symmetry in even-layer (odd-layer). Photoluminescence (PL) measurements show
the crossover from an indirect band gap semiconductor at mutilayers to a
direct-gap one at monolayers. The PL spectra and first-principle calculations
consistently reveal a spin-valley coupling of 0.4 eV which suppresses
interlayer hopping and manifests as a thickness independent splitting pattern
at valence band edge near K points. This giant spin-valley coupling, together
with the valley dependent physical properties, may lead to rich possibilities
for manipulating spin and valley degrees of freedom in these atomically thin 2D
materials
Magnetic Lattice Dynamics of the Oxygen-Free FeAs Pnictides: How Sensitive are Phonons to Magnetic Ordering?
To shed light on the role of magnetism on the superconducting mechanism of
the oxygen-free FeAs pnictides, we investigate the effect of magnetic ordering
on phonon dynamics in the low-temperature orthorhombic parent compounds, which
present a spin-density wave. The study covers both the 122 (AFe2As2; A=Ca, Sr,
Ba) and 1111 (AFeAsF; A=Ca, Sr) phases. We extend our recent work on the Ca
(122 and 1111) and Ba (122) cases by treating computationally and
experimentally the 122 and 1111 Sr compounds. The effect of magnetic ordering
is investigated through detailed non-magnetic and magnetic lattice dynamical
calculations. The comparison of the experimental and calculated phonon spectra
shows that the magnetic interactions/ordering have to be included in order to
reproduce well the measured density of states. This highlights a
spin-correlated phonon behavior which is more pronounced than the apparently
weak electron-phonon coupling estimated in these materials. Furthermore, there
is no noticeable difference between phonon spectra of the 122 Ba and Sr,
whereas there are substantial differences when comparing these to CaFe2As2
originating from different aspects of structure and bonding
Systematic Study on Fluorine-doping Dependence of Superconducting and Normal State Properties in LaFePO1-xFx
We have investigated the fluorine-doping dependence of lattice constants,
transports and specific heat for polycrystalline LaFePO1-xFx. F doping slightly
and monotonically decreases the in-plane lattice parameter. In the normal
state, electrical resistivity at low temperature is proportional to the square
of temperature and the electronic specific heat coefficient has large value,
indicating the existence of moderate electron-electron correlation in this
system. Hall coefficient has large magnitude, and shows large temperature
dependence, indicating the low carrier density and multiple carriers in this
system. Temperature dependence of the upper critical field suggests that the
system is a two gap superconductor. The F-doping dependence of these properties
in this system are very weak, while in the FeAs system (LaFeAsO), the F doping
induces the large changes in electronic properties. This difference is probably
due to the different F-doping dependence of the lattice in these two systems.
It has been revealed that a pure effect of electron doping on electronic
properties is very weak in this Fe pnictide compound.Comment: 8 pages, 5 figures, accepted for publication in J. Phys. Soc. Jp
Effect of Semicore Orbitals on the Electronic Band Gaps of Si, Ge, and GaAs within the GW Approximation
We study the effect of semicore states on the self-energy corrections and
electronic energy gaps of silicon, germanium and GaAs. Self-energy effects are
computed within the GW approach, and electronic states are expanded in a
plane-wave basis. For these materials, we generate {\it ab initio}
pseudopotentials treating as valence states the outermost two shells of atomic
orbitals, rather than only the outermost valence shell as in traditional
pseudopotential calculations. The resulting direct and indirect energy gaps are
compared with experimental measurements and with previous calculations based on
pseudopotential and ``all-electron'' approaches. Our results show that,
contrary to recent claims, self-energy effects due to semicore states on the
band gaps can be well accounted for in the standard valence-only
pseudopotential formalism.Comment: 6 pages, 3 figures, submitted to Phys. Rev.
Possible unconventional superconductivity in iron-based layered compound LaFePO: Study of heat capacity
Heat capacity measurements were performed on recently discovered iron based
layered superconductors, non doped LaFePO and fluorine doped LaFePO. A
relatively large electronic heat capacity coefficient and a small normalized
heat capacity jump at Tc = 3.3 K were observed in LaFePO. LaFePO0.94F0.06 had a
smaller electronic heat capacity coefficient and a larger normalized heat
capacity jump at Tc = 5.8 K. These values indicate that these compounds have
strong electron electron correlation and magnetic spin fluctuation, which are
the signatures of unconventional superconductivity mediated by spin
fluctuation.Comment: 15 Pages, 3 Figure
- …