Materials Literature
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INTRODUCTION: Macromolecular X-ray crystallography has been the primary methodology for determining the three-dimensional structures of proteins, nucleic acids and viruses. Structural information has paved the way for structure-guided drug discovery and laid the foundations for structural bioinformatics. However, X-ra…
During the last few years, natural fiber composites are replacing synthetic fiber composites for practical applications due to their advantages like low density, light weight, low cost, biodegradability and high specific mechanical properties. In this connection, the present investigation deals with the fabrication an…
Magnetic skyrmions are localised non-collinear spin textures with high potential for future spintronic applications. Skyrmion phases have been discovered in a number of materials and a focus of current research is the preparation, detection, and manipulation of individual skyrmions for an implementation in devices. Lo…
We study role of site substitutions at In and Te site in In2Te5 on the thermoelectric behavior. Single crystals with compositions In2(Te1-xSex)5 (x = 0, 0.05, 0.10) and Fe0.05In1.95(Te0.90Se0.10)5 were prepared using modified Bridgman-Stockbarger technique. Electrical and thermal transport properties of these single c…
The basic science responsible for the fascinating shapes of ice crystals and snowflakes is still not understood. Insufficient knowledge of the interaction potentials and the lack of relevant experimental access to the growth process are to blame for this failure. Here, we study the growth of fractal nanostructures in…
Memristors are receiving keen interest because of their potential varied applications and promising large-scale information storage capabilities. Tantalum oxide is a memristive material that has shown promise for high-performance nonvolatile computer memory. The microphysics has been elusive because of the small scale…
We report calculations of the electronic structure, vibrational properties, and transport for the $p$-type semiconductors, $\mathrm{SrAg}Ch\mathrm{F}$ ($Ch = \mathrm{S}$, Se, and Te). We find soft phonons with low frequency optical branches intersecting the acoustic modes below $50 {\text{cm}}^{\ensuremath{-}1}$, indi…
We suggest universal expressions for the rates of charge transition between molecules in organic disordered semiconductors, which differ between electrons and holes. The donor and acceptor molecules (monomers) are represented in terms of their frontier orbitals, with asymptotic tails reflecting the different asymptoti…
In the frame of the development of thin crystalline silicon solar cell technologies, surface nanopatterning of silicon is gaining importance. Its impact on the material quality is, however, not yet fully controlled.We investigate here the influence of surface nanotexturing on the series resistance of a contacting sche…
We describe a framework for designing novel materials, combining modern first-principles electronic-structure tools, materials databases, and evolutionary algorithms capable of exploring large configurational spaces. Guided by the chemical principles introduced by Antipov et al. , for the design and synthesis of the H…
The influence of technological parameters of pulsed-DC chemical vapour deposition on the deposition rate, the mechanical properties and the residual stress of diamond-like carbon (DLC) coatings deposited onto a martensitic steel substrate, using a Ti buffer layer between coating and substrate, has been studied. For th…
Polarized absorption spectra and magnetic circular dichroism (MCD) spectra of Nd0.5Gd0.5Fe3(BO3)4 single crystal were measured in the range of 10000 - 21000 cm-1. The absorption spectra were studied as a function of temperature in the range of 2 - 293 K and as a function of magnetic field 0 - 65 kOe at 2 K. The excite…
We present a systematic study of the electronic, transport and optical properties of disordered graphene including the next-nearest-neighbor hopping. We show that this hopping has a non-negligible effect on resonant scattering but is of minor importance for long-range disorder such as charged impurities, random potent…
Graphane is graphene fully hydrogenated from both sides, forming a 1x1 structure, where all C atoms are in sp3 configuration. In silicene, the Si atoms are in a mix-sp2/sp3 configuration, it is therefore natural to imagine silicane in analogue to graphane. However, monoatomic silicene sheet grown on substrates general…
Personal cooling technologies locally control the temperature of an individual rather than a large space, thus providing personal thermal comfort while supplementing cooling loads in thermally regulated environments. This can lead to significant energy and cost savings. In this study, a new approach to personal coolin…
Spider dragline silk is one of the toughest materials known and understanding the hierarchical structure is a critical component in the efforts to connect structure to function. In this paper, we take the first step in elucidating the hierarchical fractal structure of $β$-sheet nano-crystallites, which form a robust s…
The possible strong electron-phonon coupling and the pairing within the full width of the electron band and not only in a narrow sheet near the Fermi surface are taken into account. It is found that the effect of pairing of electrons belonging to different bands is crucial to the appearance of high Tc in some two-band…
Liquid marbles are non-stick droplets covered with micro-scaled particles. Liquid marbles demonstrate quasi-elastic properties when pressed. The interpretation of the phenomenon of elasticity of liquid marbles is proposed. The model considering the growth in the marble surface in the course of deformation under the co…
The article presents an experimental study of an issue of whether the formation of arrays of Ge quantum dots on the Si(001) surface is an equilibrium process or it is kinetically controlled. We deposited Ge on Si(001) at the room temperature and explored crystallization of the disordered Ge film as a result of anneali…
We estimate the prediction sensitivity with respect to Hartree-Fock exchange in approximate density functionals for representative Fe(II) and Fe(III) octahedral complexes. Based on the observation that the range of parameters spanned by the most widely employed functionals is relatively narrow, we compute electronic s…