121 research outputs found
Excitonic and Quasiparticle Life Time Effects on Silicon Electron Energy Loss Spectrum from First Principles
The quasiparticle decays due to electron-electron interaction in silicon are
studied by means of first-principles all-electron GW approximation. The
spectral function as well as the dominant relaxation mechanisms giving rise to
the finite life time of quasiparticles are analyzed. It is then shown that
these life times and quasiparticle energies can be used to compute the complex
dielectric function including many-body effects without resorting to empirical
broadening to mimic the decay of excited states. This method is applied for the
computation of the electron energy loss spectrum of silicon. The location and
line shape of the plasmon peak are discussed in detail.Comment: 4 pages, 3 figures, submitted to PR
Anisotropic thermal expansion of bismuth from first principles
Some anisotropy in both mechanical and thermodynamical properties of bismuth
is expected. A combination of density functional theory total energy
calculations and density functional perturbation theory in the local density
approximation is used to compute the elastic constants at 0 K using a finite
strain approach and the thermal expansion tensor in the quasiharmonic
approximation. The overall agreement with experiment is good. Furthermore, the
anisotropy in the thermal expansion is found to arise from the anisotropy in
both the directional compressibilities and the directional Gr\"uneisen
functions.Comment: accepted for publication in PR
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
Huge excitonic effects in layered hexagonal boron nitride
The calculated quasiparticle band structure of bulk hexagonal boron nitride
using the all-electron GW approximation shows that this compound is an
indirect-band-gap semiconductor. The solution of the Bethe-Salpeter equation
for the electron-hole two-particle Green function has been used to compute its
optical spectra and the results are found in excellent agreement with available
experimental data. A detailed analysis is made for the excitonic structures
within the band gap and found that the excitons belong to the Frenkel class and
are tightly confined within the layers. The calculated exciton binding energy
is much larger than that obtained by Watanabe {\it et al} using a Wannier model
to interpret their experimental results and assuming that h-BN is a
direct-band-gap semiconductor.Comment: 4 pages, 3 figure
Electron-Hole Symmetry and Magnetic Coupling in Antiferromagnetic LaOFeAs
When either electron or hole doped at concentrations , the LaOFeAs
family displays remarkably high temperature superconductivity with T up to
55 K. In the most energetically stable antiferromagnetic
(AFM) phase comprised of tetragonal-symmetry breaking alternating chains of
aligned spins, there is a deep pseudogap in the Fe 3d states centered at the
Fermi energy, and very strong magnetophonon coupling is uncovered. Doping (of
either sign) beyond results in Fe 3d heavy mass carriers () with a large Fermi surface. Calculated Fe-Fe transverse exchange
couplings reveal that exchange coupling is strongly dependent on
the AFM symmetry and Fe-As distance.Comment: 5 pages, 5 figures, submitted to pr
Evolving properties of two dimensional materials, from graphene to graphite
We have studied theoretically, using density functional theory, several
materials properties when going from one C layer in graphene to two and three g
raphene layers and on to graphite. The properties we have focused on are the
elastic constants, electronic structure (energy bands and density of state s),
and the dielectric properties. For any of the properties we have investigated
the modification due to an increase in the number of graphene layers is within
a few percent. Our results are in agreement with the analysis presented
recently by Kopelevich and Esquinazi (unpublished)
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
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
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