Materials Literature
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Two-dimensional quantum spin Hall (QSH) insulators with reasonably wide band gaps are imperative for the development of various innovative technologies. Through systematic density functional calculations and tight-binding simulations, we found that stanene on an $\ensuremath{\alpha}$-alumina surface may possess a size…
Using density functional theory calculations, we have investigated the interlayer cation exchange phenomena in muscovite mica, which is motivated by a necessity to develop flexible high-insulating covering materials. The crystalline structures, chemical bonding properties, energetics, and electronic properties of musc…
Using density functional theory with the inclusion of van der Waals (vdW) interaction, we have investigated electronic energy bands, density of states, effective masses of charge carriers, and photo absorption coefficients of pseudo-cubic CH$_3$NH$_3$PbX$_3$ (X=I, Br). Our results confirm the direct bandgap of 1.49 (1…
We describe an ultrafast coherent control of the transient structural distortion arising from nonlinear phononics in ErFeO$_3$. Using density functional theory, we calculate the structural properties as input to an anharmonic phonon model that describes the response of the system to a pulsed optical excitation. We fin…
We study the circular photogalvanic effect in the organometal halide perovskite solar cell absorber CH$_3$NH$_3$PbI$_3$. For crystal structures which lack inversion symmetry, the calculated photocurrent density is about $10^{-9}$ A/W, comparable to the previously studied quantum well and bulk Rashba systems. Because o…
An atomic and electronic structure of the bulk and thin-film morphologies of ZnO were modified using pulsed Bi-ion implantation (1x1017 cm-2 fluence, 70 min exposure under Bi-ion beam, EBi+ = 30 keV, pulsed ion-current density of not more than 0.8 mA/cm2 with a repetition rate of 12.5 Hz). The final samples were quali…
We discuss the efficacy of evolutionary method for the purpose of structural analysis of amorphous solids. At present, ab initio molecular dynamics (MD) based melt-quench technique is used and this deterministic approach has proven to be successful to study amorphous materials. We show that a stochastic approach motiv…
Motivated by the recent experimental observations on the skyrmion creation by cutting chiral stripe domains under a current drive [Jiang {\emph{et al.}}, Science {\bf{349}}, 283 (2015)], we study the mechanism of skyrmion generation by simulating the dynamics of stripe domains. Our theory for skyrmion generation is ba…
Cubic ${\mathrm{SrTiO}}_{3}$ becomes tetragonal below 105 K. The antiferrodistortive (AFD) distortion leads to clockwise and counterclockwise rotation of adjacent ${\mathrm{TiO}}_{6}$ octahedra. This insulator becomes a metal upon the introduction of extremely low concentration of $n$-type dopants. However, signatures…
The most energetically favourable accommodation processes for common impurities and alloying elements in Be metal and Be-Fe-Al intermetallics were investigated using atomic scale simulations. Fe additions, combined with suitable heat treatments, may scavange Al and Si through their incorporation into the FeBe5 interme…
Thermoresponsive smart electrolytes based on Pluronic solution are developed for active control and thermal self-protection of electrochemical energy-storage devices. Mechanistic studies reveal that the highly effective and reversible self-protection behavior is attributed to the sol-gel transition of the Pluronic sol…
The development of edible, environmentally friendly, mechanically strong and antimicrobial biopolymer films for active food packaging has gained considerable interest in recent years. The present work deals with the extraction and deacetylation of chitin nanofibers (ChNFs) from crab shells and their utilization as rei…
Liquid marbles, that is, liquid drops coated by a hydrophobic powder, do not wet any solid or liquid substrate, making their transport and manipulation both highly desirable and challenging. Herein, we describe the light-driven transport of floating liquid marbles and emphasize a surprising motion behavior. Liquid mar…
Complex Zintl phases, especially antimony (Sb)-based YbZn0.4Cd1.6Sb2 with figure-of-merit (ZT) of ∼1.2 at 700 K, are good candidates as thermoelectric materials because of their intrinsic "electron-crystal, phonon-glass" nature. Here, we report the rarely studied p-type bismuth (Bi)-based Zintl phases (Ca,Yb,Eu)Mg2Bi2…
Heavily doped semiconductors have recently emerged as a remarkable class of plasmonic alternative to conventional noble metals; however, controlled manipulation of their surface plasmon bands toward short wavelengths, especially in the visible light spectrum, still remains a challenge. Here we demonstrate that hydroge…
It is challenging to introduce pendent sulfonic acid groups into modularly built crystalline porous frameworks for intrinsic proton conduction. Herein, we report the mechanoassisted synthesis of two sulfonated covalent organic frameworks (COFs) possessing one-dimensional nanoporous channels decorated with pendent sulf…
Ma thèse introduit cinq logiciels de trois différents domaines: le calcul parallèle et distribué, la biologie structurale computationnelle et la chémoinformatique. Le logiciel pour le calcul parallèle et distribué s'appelle PAR. PAR permet d'exécuter des expériences indépendantes de manière parallèle et distribuée. Le…
1. Introduction Charged particle therapy, such as proton and carbon therapy, became popular internationally as a radiation modality for cancer treatment. The verifications of the irradiation field or dose distribution in the charged particle therapy require the measurements with high spatial resolution, because these…
A MnxGa1-x (x=0.70) epitaxial thin film with perpendicular magnetic anisotropy and a large coercivity (mu H-0(c) =1 T) was patterned into nanodots using a combined self-assembly nanolithography and plasma etching procedure. Nanostructuring is achieved by self-assembly of polystyrene nanospheres acting as a mask on the…
Conclusion CMT Model Frequency comb generation in graphene References Model resultsPrinciple : when monochromatic light is sent on a graphene sheet with a time-dependent conductivity, a frequency comb is genarated in transmission [1] Here, we exploit plasmonic resonances of graphene lattices [2] to generate frequency…