Materials Literature
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BaCuSi 2 O 6 is a quasi-two-dimensional spin dimer system and a model material for studying Bose–Einstein condensation (BEC) of magnons in high magnetic fields. The new Ba 1– x Sr x CuSi 2 O 6 mixed system, which can be grown with x ≤ 0.3, and BaCuSi 2 O 6, both grown by using a crystal growth method with enhanced oxy…
Metamaterials are artificially structured media that exibit properties beyond those usually encountered in nature. Typically they are developed for electromagnetic waves at millimetric down to nanometric scales, or for acoustics, at centimeter scales. By applying ideas from transformation optics we can steer Rayleigh-…
We investigate the inclusion of variable spins in electronic structure quantum Monte Carlo, with a focus on diffusion Monte Carlo with Hamiltonians that include spin-orbit interactions. Following our previous introduction of fixed-phase spin-orbit diffusion Monte Carlo (FPSODMC), we thoroughly discuss the details of t…
We introduce and discuss a hybrid quantum-mechanics molecular-mechanics (QM-MM) approach for Car-Parrinello DFT simulations with pseudopotentials and planewaves basis, designed for the treatment of periodic systems. In this implementation the MM atoms are considered as additional QM ions having fractional charges of e…
The coexistence of ferroelectricity and magnetism in $AB{\mathrm{O}}_{3}$ perovskite oxides is rare, a phenomenon that has become known as the ferroelectric ``${d}^{0}$ rule.'' Recently, the perovskite ${\mathrm{BiCoO}}_{3}$ has been shown experimentally to be isostructural with ${\mathrm{PbTiO}}_{3}$, while simultane…
Cr2Ge2Te6 has been of interest for decades, as it is one of only a few naturally forming ferromagnetic semiconductors. Recently, this material has been revisited due to its potential as a 2 dimensional semiconducting ferromagnet and a substrate to induce anomalous quantum Hall states in topological insulators. However…
We have studied the electronic and magnetic properties of double perovskites Gd2MgIrO6 by first-principles density functional theory (DFT). Based on the DFT calculations, Gd2MgIrO6 is found to have a ferromagnetic (FM) ground state. The material undergo half-metallic ferromagnets to Mott-Hubbard insulator transition w…
Rutile CrO2 is an important half-metallic ferromagnetic material, which is also widely used in magnetic recording. In an attempt to find the conditions, which lead to the increase of the Curie temperature (T C), we study theoretically the band-filling dependence of interatomic exchange interactions in the rutile compo…
Monolayer WSe2 is a two dimensional (2D) semiconductor with a direct bandgap, and it has been recently explored as a promising material for electronics and optoelectronics. Low field effect mobility is the main constraint preventing WSe2 from becoming one of the competing channel materials for field-effect transistors…
The interplay of electricity and magnetism, one of the cornerstones of modern physics, takes a special form in solids in such phenomena as magnetoelectricity and the possibility of multiferroic behaviour. In this paper I give a short survey of the main notions of this field, paying special attention to microscopic asp…
This study aims to determine the effect of fly ash with a high replacing ratio of clay on the radiation shielding properties of bricks. Some interaction parameters (mass attenuation coefficients, half value layer, effective atomic number, effective electron density, and absorption efficiency) of clay fly ash bricks we…
This study investigated the green biosynthesis of gold (Au) and silver-gold alloy (Ag-Au) nanoparticles using cell-free extract of Bacillus safensis LAU 13 strain (GenBank accession No: KJ461434). The biosynthesized AuNPs and Ag-AuNPs were characterized using UV-Vis spectroscopy, Fourier-transform infrared spectroscop…
Plasmon induced water splitting is a promising research area with the potential for efficient conversion of solar to chemical energy, yet its atomic mechanism is not well understood. Here, ultrafast electron-nuclear dynamics of water splitting on gold nanoparticles upon exposure to femtosecond laser pulses was directl…
The aim of this review article is to consolidate the important research works dedicated to polymers which are mainly used target material for heat transfer applications. The requirement of present day heat transfer equipment is compactness, lightweight, manufacturability, and lower cost. Materials like copper and alum…
In this paper, vibration characteristics of magneto-electro-thermo-elastic functionally graded (METE-FG) nanobeams is investigated in the framework of third order shear deformation theory. Magneto-electro-thermo-elastic properties of FG nanobeam are supposed to vary smoothly and continuously along the thickness based…
Nature has developed a fascinating strategy of cryptobiosis ("secret life") for counteracting the stressful, and often lethal, environmental conditions that fluctuate sporadically over time. For example, certain bacteria sporulate to transform from a metabolically active, vegetative state to an ametabolic endospore st…
The high thermal conductivity of graphene and few-layer graphene undergoes severe degradations through contact with the substrate. Here we show experimentally that the thermal management of a micro heater is substantially improved by introducing alternative heat-escaping channels into a graphene-based film bonded to f…
Development of a photosensitizing system that can reversibly control the generation of singlet oxygen ((1) O2 ) is of great interest for photodynamic therapy (PDT). Recently several photosensitizer-photochromic-switch dyads were reported as a potential means of the (1) O2 control in PDT. However, the delivery of such…
Advances in nanotechnology have had profound impacts on therapeutic delivery, leading to the development of nanomaterials engineered with large carrying capabilities and targeting functionalities. Among the nanomaterials, dendrimers have garnered particular attention from researchers owing to their well-defined struct…
Development of effective anti-microbial therapeutics has been hindered by the emergence of bacterial strains with multi-drug resistance and biofilm formation capabilities. In this article, we report an efficient green synthesis of silver nanoparticle (AgNP) by in situ reduction and capping with a semi-synthetic polysa…