Materials Literature
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Angular perturbations modify the band structure of armchair (and other metallic) carbon nanotubes by breaking the tube symmetry and may induce a metal-semiconductor transition when certain selection rules are satisfied. The symmetry requirements apply for both the nanotube and the perturbation potential, as studied wi…
We derive the fractional generalization of the Ginzburg-Landau equation from the variational Euler-Lagrange equation for fractal media. To describe fractal media we use the fractional integrals considered as approximations of integrals on fractals. Some simple solutions of the Ginzburg-Landau equation for fractal medi…
To look for high energy density materials (HEDM), the relationships between the structures and the performances of polynitroadamantanes (PNAs) were studied. The assigned infrared spectra of PNAs obtained at the density functional theory (DFT) B3LYP/6-31G level were used to compute the thermodynamic properties on the b…
Synthetic oligopeptides containing redox-active tyrosine residues have been employed to prepare gold and silver nanoparticles. In this reduction process an electron from the tyrosinate ion of the peptide is transferred to the metal ion at basic pH through the formation of a tyrosyl radical, which is eventually convert…
We investigate the ionization and the opacity of warm, dense helium under conditions found in the atmospheres of cool white dwarf stars. Our particular interest is in densities up to $\rm 3 g/cm^{3}$ and temperatures from 1000K to 10000K. For these physical conditions various approaches for modeling the ionization equ…
We use the Renormalization Group method to study the magnetic field influence on the Bose-Einstein condensation of interacting dilute magnons in three dimensional spin systems. We first considered a model with SU(2) symmetry (universality class $z=1$) and we obtain for the critical magnetic field a power law dependenc…
We report a systematic investigation of both three-photon absorption (3PA)spectra and wavelength dispersions of Kerr-type nonlinear refraction in wide-gap semiconductors. The Z-scan measurements are recorded for both ZnO and ZnS with femtosecond laser pulses. While the wavelength dispersions of the Kerr nonlinearity a…
Extensive density-functional calculations on atomic chemisorption of H, B, C, N, O, F, Al, Si, P, S, and Cl on the polar TiC(111) and TiN(111) yield similar adsorption trends for the two surfaces: (i) pyramid-like adsorption-energy trends along the adatom periods; (ii) strongest adsorption for O, C, N, S, and F; (iii)…
Gallium displays physical properties which can make it a potential element to produce metallic nanowires and high-conducting interconnects in nanoelectronics. Using first-principles pseudopotential plane method we showed that Ga can form stable metallic linear and zigzag monatomic chain structures. The interaction bet…
La2Au2Cd and Ce2Au2Cd were prepared from the elements by reactions in sealed tantalum tubes in a water-cooled sample chamber of an induction furnace. These intermetallics crystallize with the tetragonal Mo2FeB2 type, space group P4/mbm. While La2Au2Cd is Pauli paramagnetic, Ce2Au2Cd shows Curie-Weiss behaviour above 1…
A high electrostrictive strain (∼0.1%) with hysteresis-free behavior is observed in (Sr,Na,Bi)TiO3 solid solutions. Its strain versus polarization (P) completely follows the quadratic relation (see Figure), indicating a purely electrostrictive effect with an electrostrictive coefficient Q11 of 0.02 m4 C–2. These prope…
New methods are available to position the energy levels of divalent lanthanide impurities in wide band gap inorganic compounds (halides, chalcogenides) relative to the conduction and valence bands. These methods are used to determine the energy difference ( E Ff ) between the 4f n ground state of the lanthanide and th…
In contrast to ordinary ferroelectrics where the temperature ${T}_{m}$ of the permittivity maximum monotonically increases with bias field $E$ in $(1\ensuremath{-}x)\mathrm{Pb}{\mathrm{Mg}}_{1∕3}{\mathrm{Nb}}_{2∕3}{\mathrm{O}}_{3}\text{\ensuremath{-}}(x)\mathrm{Pb}\mathrm{Ti}{\mathrm{O}}_{3}$ $(0\ensuremath{\leqslant}…
Starting with an accurate pseudopotential description of the single-particle states, and following by configuration-interaction treatment of correlated electrons in vertically coupled, self-assembled InAs/GaAs quantum dot-molecules, we show how simpler, popularly-practiced approximations, depict the basic physical cha…
Four discrete Mn(III)/Mn(II) tetranuclear complexes with a double-cuboidal core, [Mn(4)(hmp)(6)(CH(3)CN)(2)(H(2)O)(4)](ClO(4))(4).2CH(3)CN (1), [Mn(4)(hmp)(6)(H(2)O)(4)](ClO(4))(4).2H(2)O (2), [Mn(4)(hmp)(6)(H(2)O)(2)(NO(3))(2)](ClO(4))(2).4H(2)O (3), and [Mn(4)(hmp)(6)(Hhmp)(2)](ClO(4))(4).2CH(3)CN (4), were synthesi…
High-performance composites are produced using nanostructured clay–carbon nanotube (CNT) hybrids as a reinforcing filler. The intercalation of iron particles between the clay platelets serves as the catalyst for the growth of CNTs, while the platelets are exfoliated by the CNTs, forming the unique 3D nanostructured hy…
Evidence for grain boundary sliding in ultrafine-grained aluminum after processing with equal channel angular pressing (ECAP) is presented (see Figure). Pure aluminum is used as a model material; depth sensing indentation testing and atomic force microscopy are used to measure the nature of the displacements around in…
Extensive density-functional calculations are performed for chemisorption of atoms in the three first periods (H, B, C, N, O, F, Al, Si, P, S, and Cl) on the polar TiC(111) surface. Calculations are also performed for O on TiC(001), for full O(1x1) monolayer on TiC(111), as well as for bulk TiC and for the clean TiC(1…
A method for calculation of the magnetoimpedance in composite wires having an insulator layer between non-magnetic core and soft magnetic shell is described. It is assumed that the magnetic shell has a helical anisotropy and the driving current flows through the core only. The distribution of eddy currents and express…
Motivated by recent structural data questioning the adequacy of the charge order (CO)/disorder picture for the Verwey transition (at T=T_V) in magnetite, we re-investigate this issue within a new theoretical picture. Using the state-of-the-art LDA+DMFT method, we show that the non-trivial interplay between the B-site…