Materials Literature
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We study the formation of calcium carbonate, through the solid-gas interaction of amorphous Ca-silicate with gaseous CO2, at elevated pressures, and link this to the possible presence of calcium carbonate in a number of circumstellar and planetary environments. We use in-situ synchrotron X-Ray powder diffraction to ob…
We report an essential improvement of the plain Fourier Monte Carlo algorithm that promises to be a powerful tool for investigating critical behavior in a large class of lattice models, in particular those containing microscopic or effective long-ranged interactions. On tuning the Monte Carlo acceptance rates separate…
Sc-based III-nitride alloys were studied using Density Functional Theory with special quasi-random structures and were found to retain wide band gaps which stay direct up to x = 0.125 (ScxAl1-xN) and x = 0.375 (ScxGa1-xN). Epitaxial strain stabilization prevents spinodal decomposition up to x = 0.3 (ScxAl1-xN on GaN)…
Single-chain magnets are molecular spin chains displaying slow relaxation of the magnetisation on a macroscopic time scale. To this similarity with single-molecule magnets they own their name. In this chapter the distinctive features of single-chain magnets as opposed to their precursors will be pinpointed. In particu…
The electronic properties of the polar interface between insulating oxides is a subject of great current interest. An exciting new development is the observation of robust magnetism at the interface of two non-magnetic materials LaAlO_3 (LAO) and SrTiO_3 (STO). Here we present a microscopic theory for the formation an…
Vanadium dioxide (VO${}_{2}$) undergoes a phase transition at a temperature of 340 K between an insulating monoclinic ${M}_{1}$ phase and a conducting rutile phase. Accurate measurements of possible anisotropy of the electronic properties and phonon features of VO${}_{2}$ in the insulating monoclinic ${M}_{1}$ and met…
We theoretically investigate the longitudinal spin Seebeck effect, in which the spin current is injected from a ferromagnet into an attached nonmagnetic metal in a direction parallel to the temperature gradient. Using the fact that the phonon heat current flows intensely into the attached nonmagnetic metal in this par…
Using full-potential density functional calculations we have investigated the structural and electronic properties of graphene and some of its structural analogues, viz., monolayer (ML) of SiC, GeC, BN, AlN, GaN, ZnO, ZnS and ZnSe. While our calculations corroborate some of the reported results based on different meth…
Characteristics of GaAs/In$_{x}$Ga$_{1-x}$As/GaAs heterostructures with a single quantum well, which were obtained at various growth parameters, are evaluated according to the results of measurements of low-temperature photoluminescence spectra and their corresponding theoretical analysis.
Polytetrafluoroethylene (PTFE) samples were treated by a remote atmospheric pressure microwave plasma torch and analyzed by water contact angle (WCA) and X-ray photoelectron spectroscopy (XPS). In the case of pure argon plasma a decrease of WCA is observed meanwhile an increase of hydrophobicity was observed when some…
In this paper, the effect of Ar+ bombardment of SrTiO3:Nb surface layers is investigated on the macro- and nanoscale using surface-sensitive methods. After bombardment, the stoichiometry and electronic structure are changed distinctly leading to an insulator-to-metal transition related to the change of the Ti "d" elec…
The Hall and Seebeck coefficients, electrical resistivity and thermal conductivity of polycrystalline NiSi3P4 were characterized from 2 to 775K. Undoped NiSi3P4 behaves like a narrow gap semiconductor, with activated electrical resistivity ρbelow room temperature and a large Seebeck coefficient of ~400uV/K at 300K. At…
We study the thermoelectric properties of Te-doped FeSb2 nanostructured samples. Four samples of stoichiometry FeSb1.84Te0.16 were prepared by a hot press method at temperatures of 200, 400, 500, and 600 oC. Te-doping enhances the dimensionless figure of merit (ZT) on FeSb2 via two mechanisms. First, a semiconductor t…
We theoretically study the electronic properties of BC2N nanoribbons with zigzag edges using a tight binding model. We show that the zigzag BC2N nanoribbons have the flat bands and edge states when atoms are arranged as B-C-N-C along the zigzag lines. The length of the flat bands in the wavevector space depends on the…
We demonstrate for the first time controlled patterning by inducing nucleation of material from a dense aqueous dispersion or solution in an optical tweezers. A hot spot is formed on a glass surface by the trapping laser due to which a water vapor bubble is formed causing Gibbs-Marangoni convection of material around…
The adsorption energies and orientation of methanol on graphene are determined from first-principles density functional calculations. We employ the well-tested vdW-DF method that seamlessly includes dispersion interactions with all of the more close-ranged interactions that result in bonds like the covalent and hydrog…
This report describes the precise and systematic synthesis of PdAu24 clusters protected with two types of thiolate ligands (-SR1 and -SR2). It involved high-resolution separation of metal clusters containing a distribution of chemical compositions, PdAu24(SR1)18-n(SR2)n (n = 0, 1, 2, ..., 18), to individual clusters o…
An efficient evaporation-induced coating method combining microwave-assisted hydrothermal transformation and annealing is developed to fabricate an ideal electrode material from composites with a layer of hydrous RuO2 on mesoporous silica nanoparticles (MSNs), for a high-performance supercapacitor. Total and RuO2-base…
We experimentally observe toroidal dipolar response in a planar metamaterial comprised of asymmetric split-ring resonators (ASRRs) at microwave frequency. It is shown that a toroidal molecule can be constructed through rational arrangement of planar ASRRs as meta-atoms via manipulating structural symmetry and thus cou…
NiO and NiO-CuO polycrystalline rodlike nanoparticles were confined and stabilized within the channels of ordered mesoporous SBA-15 silica by a simple and viable approach consisting in incipient wetness impregnation of the calcined support with aqueous solutions of metal nitrates followed by a mild drying step at 25 °…