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 $q$-bosons yields an extended range of short-range order, wherein the growth of magnetic correlations with decreasing temperature $T$ 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 $T$, consistent with a picture of the VHS driving the pseudogap transition at a temperature $\sim T^*$. 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 ${\bf k}=0$ 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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