Materials Literature
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We study the exchange and correlation hole of the valence shell of second row atoms using variational Monte Carlo techniques, especially correlated estimates, and norm-conserving pseudopotentials. The well-known scaling of the valence shell provides a tool to probe the behavior of exchange and correlation as a functio…
A linear-algebraic theory called 'multiple Arnoldi method' is presented and realizes large-scale (order-N) electronic structure calculation with generalized eigen-value equations. A set of linear equations, in the form of (zS-H) x = b, are solved simultaneously with multiple Krylov subspaces. The method is implemented…
Invited expert opinion on the article S. Kremer and R. Fresard, Ann. Phys. (Berlin) 524, 21 (2012).
Single crystals of CaZn2Sb2, EuZn2Sb2, and YbZn2Sb2 were grown from melts of nominal composition AZn5Sb5 (A = Ca,Eu,Yb) with the excess melt being removed at 1073 K. The electrical transport properties are consistent with those previously reported for polycrystalline samples. This confirms that the p-type carrier conc…
Through a lattice dynamics analysis, it is revealed that the bubble plays a role of energy shield in the graphene, which helps to split the normal modes into two categories of distinct topological nature, namely the bright and dark modes. The topological invariants, Euler characteristic, of the bright and dark modes a…
In order to understand the material dependence of ${T}_{c}$ within the single-layered cuprates, we study a two-orbital model that considers both ${d}_{{x}^{2}\ensuremath{-}{y}^{2}}$ and ${d}_{{z}^{2}}$ orbitals. We reveal that a hybridization of ${d}_{{z}^{2}}$ on the Fermi surface substantially affects ${T}_{c}$ in t…
Quantitatively reliable atomic pair distribution functions (PDFs) have been obtained from nanomaterials in a straightforward way from a standard laboratory transmission electron microscope (TEM). The approach looks very promising for making electron-derived PDFs (ePDFs) a routine step in the characterization of nanoma…
PURPOSE: To compare the cellular uptake efficiency and cytotoxicity of aminosilane (SiO(2)-NH(2))-coated superparamagnetic iron oxide (SPIO@SiO(2)-NH(2)) nanoparticles with three other types of SPIO nanoparticles coated with SiO(2) (SPIO@SiO(2)), dextran (SPIO@dextran), or bare SPIO in mammalian cell lines. MATERIALS…
ZnO films became ferromagnetic when defects were introduced by thermal-annealing in flowing argon. This ferromagnetism, as shown by the photoluminescence measurement and positron annihilation analysis, was induced by the singly occupied oxygen vacancy with a saturated magnetization dependent positively on the amount o…
The decomposition characteristics of the SF6under the different kinds of partial discharges (PD) should be understood first when recognizing PD by analyzing SF6decomposition products in gas insulated switchgear (GIS). Moreover, the characteristic quantities used for recognition must be found. In this paper, the concen…
The NO2 molecule adsorption on B12N12 nano-cage was investigated using density functional theory calculations in terms of adsorption energy, HOMO/LUMO energy gap (Eg) changes, charge transfer, structural deformation, etc. Furthermore, some aspects of stability and properties of B12N12 including calculation of binding…
Diatom silica microparticles were chemically modified with self-assembled monolayers of 3-mercaptopropyl-trimethoxysilane (MPTMS), 3-aminopropyl-trimethoxysilane (APTES) and n-(2-aminoethyl)-3-aminopropyl-trimethoxysilane (AEAPTMS), and their application for the adsorption of mercury ions (Hg(II)) is demonstrated. Fou…
The aim of this review is to discuss the recent developments in thermoplastic starch blends. Starch has been considered as an excellent candidate to partially substitute synthetic polymer in packaging, agricultural mulch and other low-cost applications. Recently, the starch granules were plasticized using different pl…
We apply perturbative effective mass theory as a broadly applicable theoretical model for quantum confinement (QC) in all Si and Ge nanostructures including quantum wells (QWs), wires (Q-wires), and dots (QDs). Within the limits of strong, medium, and weak QC, valence and conduction band edge energy levels (VBM and CB…
Opening a tunable and sizable band gap in single-layer graphene (SLG) without degrading its structural integrity and carrier mobility is a significant challenge. Using density functional theory calculations, we show that the band gap of SLG can be opened to 0.16 eV (without an electric field) and 0.34 eV (with a stron…
Sougata Ghosh1, Sumersing Patil1, Mehul Ahire1, Rohini Kitture2, Sangeeta Kale3, Karishma Pardesi4, Swaranjit S Cameotra5, Jayesh Bellare6, Dilip D Dhavale7, Amit Jabgunde7, Balu A Chopade11Institute of Bioinformatics and Biotechnology, University of Pune, Pune, 2Department of Electronic Science, Fergusson College, Pu…
Abstract Fabrication of nanofibrous biomaterials based on natural materials (collagen, gelatin, etc.) through various techniques is an important research topic. Electrospinning, a well‐established technique for nanofiber production has also been extended for producing nanofibrous structures of natural materials. Colla…
The cyanobacteria Phormidium valderianum, P. tenue and Microcoleus chthonoplastes and the green algae Rhizoclonium fontinale, Ulva intestinalis, Chara zeylanica and Pithophora oedogoniana were exposed to hydrogen tetrachloroaurate solution and were screened for their suitability for producing nano‐gold. All three cyan…
The focus on nanotechnology in cancer treatment and diagnosis has intensified due to the serious side effects caused by anticancer agents as a result of their cytotoxic actions on normal cells. This nonspecific action of chemotherapy has awakened a need for formulations capable of definitive targeting with enhanced tu…
The possibilities for designing new materials based on quantum physics calculations are rapidly growing, but these design efforts lead to a significant increase in the amount of computational data created. The Computational Materials Repository (CMR) addresses this data challenge and provides a software infrastructure…