Materials Literature
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This paper presents a novel strategy to prepare nano-lignin and its composites with natural rubber. The nanolignin was ontained by fabricating colloidal lignin-Poly (diallyldimethylammonium chloride) (PDADMAC) complexes (LPCs) via self-assembly technology. The characteristics of LPCs were investigated by zeta potentia…
The morphology of peroxide-cured, styrene crosslinked, bisphenol A-based vinyl ester (VE) resin was investigated by atomic force microscopy (AFM) after ‘physical’ etching with different methods. Etching was achieved by laser ablation, atmospheric plasma treatment and argon ion bombardment. Parameters of the etching we…
Current-voltage characteristics and P–E loops are simulated in SrRuO3/BaTiO3/Pt tunneling junctions with interfacial dead layer. The unswitchable interfacial polarization is coupled with the screen charge and the barrier polarization self-consistently within the Thomas-Fermi model and the Landau-Devonshire theory. The…
We describe a general materials design approach that produces large orbital energy splittings (orbital polarization) in nickelate heterostructures, creating a two-dimensional single-band electronic surface at the Fermi energy. The resulting electronic structure mimics that of the high temperature cuprate superconducto…
We report the low-temperature coexistence in NdFe3(BO3)4 of an incommensurate magnetic phase with a strained commensurate magnetic phase that is primarily at the surface of the crystal. Increasing the temperature or magnetic field decreases the incommensurability and stabilizes the commensurate magnetic phase above T…
Lead titanate (PbTiO3) is a classical example of a ferroelectric perovskite oxide illustrating a displacive phase transition accompanied by softening of a symmetry-breaking mode. The underlying assumption justifying the soft-mode theory is that the crystal is macroscopically sufficiently uniform that a meaningful free…
We report a detailed high-temperature powder neutron diffraction investigation of the structural behavior of the multiferroic GaFeO3 between 296 and 1368 K. Temperature dependent neutron diffraction patterns do not show any appreciable change either in intensity or appearance/disappearance of the observed peaks up to…
The reasons for the appearance of ferromagnetic properties of zinc oxide have been reviewed. It has been shown that ferromagnetism appears only in polycrystals at a quite high density of grain boundaries. The critical size of grains is about 20 nm for pure ZnO and more than 40 μm for iron-doped zinc oxide. The solubil…
Tissue engineered therapies are emerging as solutions to several of the medical challenges facing aging societies. To this end, a fundamental research goal is the development of novel biocompatible materials and scaffolds. Self-assembling peptides are materials that have undergone rapid development in the last two dec…
Investigating the piezotronic effect in p-type piezoelectric semiconductor is critical for developing a complete piezotronic theory and designing/fabricating novel piezotronic applications with more complex functionality. Using a low temperature solution method, we were able to produce ultralong (up to 60 μm in length…
The electronic structures and optical properties of cubic HfO2 are calculated by means of generalized gradient approximation (GGA) +U approach. Without on-site Coulomb interactions, the band gap of cubic HfO2 is 2.92eV, much lower than the experimental value (5.7eV). Introducing the Coulomb interactions of 5d orbitals…
Using the momentum average approximation we study the importance of adding higher-than-linear terms in the electron-phonon coupling on the properties of single polarons described by a generalized Holstein model. For medium and strong linear coupling, even small quadratic electron-phonon coupling terms are found to lea…
We study the binding of chlorine atoms to carbon nanotubes and graphene at a Stone-Wales defect and to the sidewalls of pristine nanotubes. We show using ab initio thermodynamics that if the environment is chlorine-rich enough, the unzipping of carbon nanotubes into graphene nanoribbons with chlorinated edges may be t…
Highly oriented polycrystalline Sm0.55Sr0.45MnO3 thin films (thickness ∼100 nm) deposited on LaAlO3 (LAO, (001)), SrTiO3 (STO, (001)) and (La0.18Sr0.82) (Al0.59Ta0.41)O3 (LSAT, (001)) single crystal substrates by ultrasonic nebulized spray pyrolysis have been studied. The out of plane lattice parameter (OPLP) of the f…
Orbital-free (OF) methods promise significant speed-up of computations based on density functional theory (DFT). In this field, the development of accurate kinetic-energy density functionals remains an open question. In this chapter we review the shell-correction method (SCM, commonly known as Strutinsky's averaging m…
Polycrystalline bulk samples of PrFe1-xMnxO3 (x=0.0, 0.1, 0.3, 0.5) were synthesized by solid state reaction method to understand their structural, optical and dielectric properties
Carbon nanotubes have properties depending on the arrangement of carbon atoms on the tube walls, called chirality. Also it has been tried to grow nanotubes of only one chirality for more than a decade it is still not possible today. A narrowing of the distribution of chiralities, however, which is a first step towards…
We survey the magnetocaloric effect in perovskite-type oxides (including doped AB O 3 -type manganese oxides, A 3 B 2 O 7 -type two-layered perovskite oxides, and A 2 B ' B ''O 6 -type ordered double-perovskite oxides). Magnetic entropy changes larger than those of gadolinium can be observed in polycrystalline La 1− x…
The thermodynamic properties of the supercooled liquid state of the mW model of water show anomalous behavior. Like in real water, the heat capacity and compressibility sharply increase upon supercooling. One of the possible explanations of these anomalies, the existence of a second (liquid-liquid) critical point, is…
A software is developed for determining the parameters of the thermal expansion tensor of the crystals of any system by a set of experimental diffraction data received using X-ray, synchrotron and other radiations at various temperatures. An algorithm is realized which allows carrying out all calculations from the exp…