2,154 research outputs found
Agent-based modeling, complex networks and system dynamics – practical aproaches
Buda A. Agent-based modeling, complex networks and system dynamics – practical aproaches / А. Buda // Інформатика та системні науки (ІСН-2015): матеріали VI Всеукраїнської науково-практичної конференції за міжнародною участю, (м. Полтава, 19–21 берез. 2015 р.). – Полтава: ПУЕТ, 2015
Agent-based modeling, complex networks and system dynamics – practical aproaches
Buda A. Agent-based modeling, complex networks and system dynamics – practical aproaches / А. Buda // Інформатика та системні науки (ІСН-2015): матеріали VI Всеукраїнської науково-практичної конференції за міжнародною участю, (м. Полтава, 19–21 берез. 2015 р.). – Полтава: ПУЕТ, 2015
Characterization of Thin Film Materials using SCAN meta-GGA, an Accurate Nonempirical Density Functional
We discuss self-consistently obtained ground-state electronic properties of
monolayers of graphene and a number of beyond graphene compounds, including
films of transition-metal dichalcogenides (TMDs), using the recently proposed
strongly constrained and appropriately normed (SCAN) meta-generalized gradient
approximation (meta-GGA) to the density functional theory. The SCAN meta-GGA
results are compared with those based on the local density approximation (LDA)
as well as the generalized gradient approximation (GGA). As expected, the GGA
yields expanded lattices and softened bonds in relation to the LDA, but the
SCAN meta-GGA systematically improves the agreement with experiment. Our study
suggests the efficacy of the SCAN functional for accurate modeling of
electronic structures of layered materials in high-throughput calculations more
generally
Respective influence of in-plane and out-of-plane spin-transfer torques in magnetization switching of perpendicular magnetic tunnel junctions
The relative contributions of in-plane (damping-like) and out-of-plane
(field-like) spin-transfer-torques in the magnetization switching of
out-of-plane magnetized magnetic tunnel junctions (pMTJ) has been theoretically
analyzed using the transformed Landau-Lifshitz (LL) equation with the STT
terms. It is demonstrated that in a pMTJ structure obeying macrospin dynamics,
the out-of-plane torque influences the precession frequency but it does not
contribute significantly to the STT switching process (in particular to the
switching time and switching current density), which is mostly determined by
the in-plane STT contribution. This conclusion is confirmed by finite
temperature and finite writing pulse macrospin simulations of the current-field
switching diagrams. It contrasts with the case of STT-switching in in-plane
magnetized MTJ in which the field-like term also influences the switching
critical current. This theoretical analysis was successfully applied to the
interpretation of voltage-field STT switching diagrams experimentally measured
on perpendicular MTJ pillars 36 nm in diameter, which exhibit macrospin-like
behavior. The physical nonequivalence of Landau and Gilbert dissipation terms
in presence of STT-induced dynamics is also discussed
Strained Semidconductor clusters in sodalite.
Contains fulltext :
104038.pdf (publisher's version ) (Open Access
Entropic Origin of Pseudogap Physics and a Mott-Slater Transition in Cuprates
We propose a new approach to understand the origin of the pseudogap in the
cuprates, in terms of bosonic entropy. The near-simultaneous softening of a
large number of different -bosons yields an extended range of short-range
order, wherein the growth of magnetic correlations with decreasing temperature
is anomalously slow. These entropic effects cause the spectral weight
associated with the Van Hove singularity (VHS) to shift rapidly and nearly
linearly toward half filling at higher , consistent with a picture of the
VHS driving the pseudogap transition at a temperature . As a
byproduct, we develop an order-parameter classification scheme that predicts
supertransitions between families of order parameters. As one example, we find
that by tuning the hopping parameters, it is possible to drive the cuprates
across a {\it transition between Mott and Slater physics}, where a
spin-frustrated state emerges at the crossover.Comment: 24 pgs, 15 figs + Supp. Material [6pgs, 3 figs]. Major revision of
arXiv:1505.0477
Ab-initio Molecular Dynamics study of electronic and optical properties of silicon quantum wires: Orientational Effects
We analyze the influence of spatial orientation on the optical response of
hydrogenated silicon quantum wires. The results are relevant for the
interpretation of the optical properties of light emitting porous silicon. We
study (111)-oriented wires and compare the present results with those
previously obtained within the same theoretical framework for (001)-oriented
wires [F. Buda {\it et al.}, {\it Phys. Rev. Lett.} {\bf 69}, 1272, (1992)]. In
analogy with the (001)-oriented wires and at variance with crystalline bulk
silicon, we find that the (111)-oriented wires exhibit a direct gap at whose value is largely enhanced with respect to that found in bulk
silicon because of quantum confinement effects. The imaginary part of the
dielectric function, for the external field polarized in the direction of the
axis of the wires, shows features that, while being qualitatively similar to
those observed for the (001) wires, are not present in the bulk. The main
conclusion which emerges from the present study is that, if wires a few
nanometers large are present in the porous material, they are
optically active independently of their specific orientation.Comment: 14 pages (plus 6 figures), Revte
Binding and migration paths of Au adatoms on the GaAs(001) surface
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