1,798 research outputs found
Strain and Electric Field Modulation of the Electronic Structure of Bilayer Graphene
We study how the electronic structure of the bilayer graphene (BLG) is
changed by electric field and strain from {\it ab initio} density-functional
calculations using the LMTO and the LAPW methods. Both hexagonal and Bernal
stacked structures are considered. The BLG is a zero-gap semiconductor like the
isolated layer of graphene. We find that while strain alone does not produce a
gap in the BLG, an electric field does so in the Bernal structure but not in
the hexagonal structure. The topology of the bands leads to Dirac circles with
linear dispersion in the case of the hexagonally stacked BLG due to the
interpenetration of the Dirac cones, while for the Bernal stacking, the
dispersion is quadratic. The size of the Dirac circle increases with the
applied electric field, leading to an interesting way of controlling the Fermi
surface. The external electric field is screened due to polarization charges
between the layers, leading to a reduced size of the band gap and the Dirac
circle. The screening is substantial in both cases and diverges for the Bernal
structure for small fields as has been noted by earlier authors. As a biproduct
of this work, we present the tight-binding parameters for the free-standing
single layer graphene as obtained by fitting to the density-functional bands,
both with and without the slope constraint for the Dirac cone.Comment: 7 pages, 7 figure
Magnetic structure and orbital ordering in BaCoO3 from first-principles calculations
Ab initio calculations using the APW+lo method as implemented in the WIEN2k
code have been used to describe the electronic structure of the
quasi-one-dimensional system BaCoO3. Both, GGA and LDA+U approximations were
employed to study different orbital and magnetic orderings. GGA predicts a
metallic ground state whereas LDA+U calculations yield an insulating and
ferromagnetic ground state (in a low-spin state) with an alternating orbital
ordering along the Co-Co chains, consistent with the available experimental
data.Comment: 8 pages, 9 figure
Prediction of axial-flow instabilities in a turbojet engine by use of a multistage compressor simulation on the digital computer
A method of estimating the undistorted stall line for an axial-flow compressor by using the digital computer is presented. The method involves linearization of nonlinear dynamic equations about an operating point on a speed line, and then application of the first method of Lyapunov to determine the stability of the nonlinear system from the stability of the linear system. The method is applied to a simulation of the J85 compressor, which utilizes stage stacking and lumped volume techniques for the interstage regions to simulate steady-state and dynamic compressor performance. The stability boundary predicted by the digital simulation compares quite well with the stall line predicted by a dynamic simulation of the J85 compressor programmed on the analog computer. Since previous studies have shown that the analog-predicted stall line agrees well with the stall line of the compressor, the digital method presented is also a good means of estimating the stall line
Charge order in Magnetite. An LDA+ study
The electronic structure of the monoclinic structure of FeO is
studied using both the local density approximation (LDA) and the LDA+. The
LDA gives only a small charge disproportionation, thus excluding that the
structural distortion should be sufficient to give a charge order. The LDA+
results in a charge disproportion along the c-axis in good agreement with the
experiment. We also show how the effective can be calculated within the
augmented plane wave methods
Self consistent GW determination of the interaction strength: application to the iron arsenide superconductors
We introduce a first principles approach to determine the strength of the
electronic correlations based on the fully self consistent GW approximation.
The approach provides a seamless interface with dynamical mean field theory,
and gives good results for well studied correlated materials such as NiO.
Applied to the recently discovered iron arsenide materials, it accounts for the
noticeable correlation features observed in optics and photoemission while
explaining the absence of visible satellites in X-ray absorption experiments
and other high energy spectroscopies.Comment: 3 figs, 4 page
Ab Initio Theory of Gate Induced Gaps in Graphene Bilayers
We study the gate voltage induced gap that occurs in graphene bilayers using
\textit{ab initio} density functional theory. Our calculations confirm the
qualitative picture suggested by phenomenological tight-binding and continuum
models. We discuss enhanced screening of the external interlayer potential at
small gate voltages, which is more pronounced in the \textit{ab initio}
calculations, and quantify the role of crystalline inhomogeneity using a
tight-binding model self-consistent Hartree calculation.Comment: 7 pages, 7 figures; the effect of r3 coupling included; typo
correcte
Relative phase stability and lattice dynamics of NaNbO from first-principles calculations
We report total energy calculations for different crystal structures of
NaNbO over a range of unit cell volumes using the all-electron
full-potential (L)APW method. We employed both the local-density approximation
(LDA) and the Wu-Cohen form of the generalized gradient approximation (GGA-WC)
to test the accuracy of these functionals for the description of the complex
structural behavior of NaNbO. We found that LDA not only underestimates the
equilibrium volume of the system but also predicts an incorrect ground state
for this oxide. The GGA-WC functional, on the other hand, significantly
improves the equilibrium volume and provides relative phase stability in better
agreement with experiments. We then use the GGA-WC functional for the
calculation of the phonon dispersion curves of cubic NaNbO to identify the
presence of structural instabilities in the whole Brillouin zone. Finally, we
report comparative calculations of structural instabilities as a function of
volume in NaNbO and KNbO to provide insights for the understanding of
the structural behavior of KNaNbO solid solutions.Comment: Accepted for publication in Physical Review
Half Semimetallic Antiferromagnetism in the SrCrTO System, T=Os, Ru
Double perovskite SrCrOsO is (or is very close to) a realization of a
spin-asymmetric semimetallic compensated ferrimagnet, according to first
principles calculations. This type of near-half metallic antiferromagnet is an
unusual occurrence, and more so in this compound because the zero gap is
accidental rather than being symmetry determined. The large spin-orbit coupling
(SOC) of osmium upsets the spin balance (no net spin moment without SOC): it
reduces the Os spin moment by 0.27 and induces an Os orbital moment of
0.17 in the opposite direction. The effects combine (with small oxygen
contributions) to give a net total moment of 0.54 per cell in \scoo,
reflecting a large impact of SOC in this compound. This value is in moderately
good agreement with the measured saturation moment of 0.75 . The value
of the net moment on the Os ion obtained from neutron diffraction (0.73
at low temperature) differs from the calculated value (1.14 ). Rather
surprisingly, in isovalent SrCrRuO the smaller SOC-induced spin changes
and orbital moments (mostly on Ru) almost exactly cancel. This makes
SrCrRuO a "half (semi)metallic antiferromagnet" (practically vanishing
net total moment) even when SOC is included, with the metallic channel being a
small-band-overlap semimetal. Fixed spin moment (FSM) calculations are
presented for each compound, illustrating how they provide different
information than in the case of a nonmagnetic material. These FSM results
indicate that the Cr moment is an order of magnitude stiffer against
longitudinal fluctuations than is the Os moment.Comment: 6 page
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