Materials Literature
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Using molecular dynamics (MD) simulations, we study thermal transport in graphene nanoribbons (GNR) subjected to uniform uniaxial and nonuniform strain fields. We predict significant thermal rectification (over $70%$) in a rectangular armchair GNR by applying a transverse force asymmetrically. The heat flux is larger…
While ZnO has excellent electrical properties, it has not been widely used for dye-sensitized solar cells, in part because ZnO is chemically less stable than widely used TiO(2). The functional groups typically used for surface passivation and for attaching dye molecules either bind weakly or etch the ZnO surface. We h…
We present a method for calculating the spectrum of periodic solids within reduced density matrix functional theory. This method is validated by a detailed comparison of the angular momentum projected spectral density with that of well established many-body techniques, in all cases finding an excellent agreement. The…
The earlier-developed ab initio model and the kinetic Monte Carlo method (KMCM) are used to simulate precipitation in a number of iron-copper alloys with different copper concentrations x and temperatures T. The same simulations are also made using the improved version of the earlier-suggested stochastic statistical m…
The magnetic and magnetocaloric properties of polycrystalline La0.70(Ca0.30-xSrx)MnO3:Ag 10% manganite have been investigated. All the compositions are crystallized in single phase orthorhombic Pbnm space group. Both, the Insulator-Metal transition temperature (TIM) and Curie temperature (Tc) are observed at 298 K for…
We have developed a model describing the non-proportional response in scintillators based on non-thermalised carrier and phonon transport. We show that the thermalization of e-h distributions produced in scintillators immediately after photon absorption may take longer than the period over which the non-proportional s…
Systematic density functional theory (DFT) computations revealed the existence of considerable C-H···F-C bonding between the experimentally realized graphane and fluorographene layers. The unique C-H···F-C bonds define the conformation of graphane/fluorographene (G/FG) bilayer and contribute to its stability. Interest…
In this paper, we have shown that Cu/TiO(2) catalysts are highly active in CO oxidation. For instance, a 3.4% Cu/TiO(2) catalyst exhibits a higher turnover rate for the effective removal of CO in air than 3-5% Pt/TiO(2) and 20% Cu/ZnO/Al(2)O(3) catalysts. A small amount of Cu(+) species is formed during the calcinatio…
"This is a mineral about which there has been much discussion" is a typical statement about vaterite in older standard textbooks of inorganic chemistry. This polymorph of CaCO(3) was first mentioned by H. Vater in 1897, plays key roles in weathering and biomineralization processes, but occurs only in the form of nanos…
$^{77}\mathrm{Se}$ and $^{87}\mathrm{Rb}$ nuclear magnetic resonance (NMR) experiments on ${\mathrm{Rb}}_{0.74}{\mathrm{Fe}}_{1.6}{\mathrm{Se}}_{2}$ reveal clearly distinct spectra originating from a majority antiferromagnetic (AF) and a minority metallic-superconducting (SC) phase. The very narrow NMR line of the SC…
At the charge neutrality point, bilayer graphene (BLG) is strongly susceptible to electronic interactions and is expected to undergo a phase transition to a state with spontaneously broken symmetries. By systematically investigating a large number of single-and double-gated BLG devices, we observe a bimodal distributi…
One of the defining characteristics of the twist-bend nematic phase, formed by the methylene-linked liquid crystal dimer 1″,7″-bis(4-cyanobiphenyl-4'-yl) heptane (CB7CB), is its chirality. This new nematic phase, predicted by Dozov, is of particular interest because although the constituent molecules are achiral the p…
Excitonic contributions to absorption and photocurrent generation in semiconductor nanostructures are described theoretically and simulated numerically using steady-state non-equilibrium Green's function theory. In a first approach, the coherent interband polarization including Coulomb corrections is determined from a…
Structural properties of the clean Si(001) surface obtained as a result of low-temperature (470--650C) pre-growth annealings of silicon wafers in a molecular-beam epitaxy chamber have been investigated. To decrease the cleaning temperature, a silicon surface was hydrogenated in the process of a preliminary chemical tr…
We prove that the two-dimensional Schroedinger operator with a potential having the symmetry of a honeycomb structure has dispersion surfaces with conical singularities (Dirac points) at the vertices of its Brillouin zone. No assumptions are made on the size of the potential. We then prove the robustness of such conic…
The nearly well-ordered double perovskite La${}_{2}$CrFeO${}_{6}$ has been synthesized recently. Contrary to previous theoretical predictions, but in agreement with experimental observations, our first principle calculations indicate an insulating ferrimagnet La${}_{2}$CrFeO${}_{6}$ with antialigned $S=3/2$ Cr${}^{3+}…
In two series of measurements, Cardone, Carpinteri et al. report an excess of neutrons over the background flux corresponding to the catastrophic fracture of a granite block subject to compression. Here we show that these measurements contain large inconsistencies with respect to the stated experimental procedure, inc…
We report the realization of the optically induced inverse population of the ground-state spin sublevels of the silicon vacancies ($V_{\mathrm{Si}}$) in silicon carbide (SiC) at room temperature. The data show that the probed silicon vacancy spin ensemble can be prepared in a coherent superposition of the spin states.…
The hysteresis effect is a common problem in graphene field-effect transistors (FETs). Usually, the external doping to graphene is considered to be responsible for the hysteresis behavior, but is not yet clearly understood. By monitoring the doping of graphene and the hysteresis in graphene FETs under different atmosp…
In this paper, we report a simple and an inexpensive method for fabricating superhydrophobic/superoleophilic mesh films from microstructured ZnO coatings. The microstructured ZnO coatings, which do not contain any fluorinated compounds, maintain their superhydrophobicity and superoleophilicity after ultraviolet irradi…