Materials Literature
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We used Raman and terahertz spectroscopies to investigate lattice and magnetic excitations and their cross coupling in the hexagonal YMnO${}_{3}$ multiferroic. Two phonon modes are strongly affected by the magnetic order. Magnon excitations have been identified thanks to comparison with neutron measurements and spin-w…
We present a theoretical study of degradation mechanisms for photoinduced oxidation in organic polymers in the condensed phase, using poly(3-hexylthiophene)(P3HT) as an example. Applying density functional theory with a hybrid density functional and periodic boundary conditions that account for steric effects and perm…
We present a theoretical first-principles method to calculate the free energy of a magnetic system in its high-temperature paramagnetic phase, including vibrational, electronic, and magnetic contributions. The method for calculating free energies is based on ab-initio molecular dynamics and combines a treatment of dis…
We investigate theoretically the slowdown of optical pulses due to quantum-coherence effects in InGaAs-based quantum dots and quantum dot molecules. Simple models for the electronic structure of quantum dots and, in particular, quantum-dot molecules are described and calibrated using numerical simulations. It is shown…
For the 3d ferromagnets iron, cobalt and nickel we compute the spin-dependent inelastic electronic lifetimes due to carrier-carrier Coulomb interaction including spin-orbit coupling. We find that the spin-dependent density-of-states at the Fermi energy does not, in general, determine the spin dependence of the lifetim…
We show that an incoherent unpolarized single-beam illumination is able to photoinduce nano-doughnuts on the surface of azopolymer thin films. We demonstrate that individual doughnut-shaped nano-objects as well as clusters of several adjacent nano-doughnuts can be formed and tailored with wide range of typical sizes,…
Acceptor-doped barium cerate is considered as one of the state-of-the-art high temperature proton conductors (HTPCs), and the proton conductivity of such HTPCs is heavily dependent on the dopant. In this work, a codoping strategy is employed to improve the electrical conductivity and sinterability of BaCeO3-based HTPC…
Rheological and small molecule kinetic studies were performed to study the formation and hydrolysis of the bis-aliphatic hydrazone bond. The rate of gelation was found to correspond closely with the rate of bond formation and the rate of gel relaxation with the rate of hydrolysis, indicating that small molecule kineti…
The algorithm and testing of the Multi-algorithm-collaborative Universal Structure-prediction Environment ({\sc Muse}) are detailed. Presently, in {\sc Muse} I combined the evolutionary, the simulated annealing, and the basin hopping algorithms to realize high-efficiency structure predictions of materials under certai…
Graphene plasmons are rapidly emerging as a viable tool for fast electrical manipulation of light. The prospects for applications to electro-optical modulation, optical sensing, quantum plasmonics, light harvesting, spectral photometry, and tunable lighting at the nanoscale are further stimulated by the relatively low…
We present a method to produce in-plane polarized piezo films with a freely adjustable ratio of the strains in orthogonal in-plane directions. They can be used in piezo bending actuators with a tunable curvature profile. The strains are obtained as mean strains from a periodic polarization pattern produced by a suitab…
New notion - Maxwell displacement current on potential barrier - is introduced in the structure-dynamic approach of nanoionics for description of collective phenomenon: coupled ion-transport and dielectric-polarization processes occurring during ionic space charge formation and relaxation in non-uniform potential reli…
Herein we report an analytical procedure to calculate the enthalpy of formation for thin film multinary compounds from sputtering rates measured during ion bombardment. The method is based on Sigmund's sputtering theory and the Born-Haber cycle. Using this procedure, an enthalpy of formation for a CZTS film of the com…
Graphene Oxide and reduced Graphene Oxide are intriguing materials for photonics and electronic devices both for intrinsic characteristics and as precursors for the synthesis of graphene. Whatever the application and the engineering purpose, a fine control of the chemical and physical properties is required since the…
Large size single crystals of bis(thiourea)zinc(II) chloride (BTZC), a potential nonlinear optical material, have been grown successfully by the Sankaranarayanan Ramasamy (SR) method. Powder X-ray diffraction and Fourier transform infrared analyses confirmed the material of the grown crystal. Thermal stability was ass…
Electrodes in dye sensitised solar cells (DSSCs) are typically nanocrystalline anatase TiO2 with a majority (101) surface exposed. Generally the sensitising dye employs a carboxylic anchoring moiety through which it adheres to the TiO2 surface. Recent interest in exploiting the properties of differing TiO2 electrode m…
It is demonstrated that the fluorine-modified porous graphene membrane has excellent selectivity for CO 2 /N 2 separation by using molecular dynamic (MD) simulations. We also investigated in detail the mechanism of the fluorine-modified porous graphene membrane for CO 2 /N 2 separation by using first-principles simula…
Implant-associated infections, which are normally induced by microbial adhesion and subsequent biofilm formation, are a major cause of morbidity and mortality. Therefore, practical approaches to prevent implant-associated infections are in great demand. Inspired by adhesive proteins in mussels, here we have developed…
Very high surface area activated carbons (AC) are synthesized from pine cone petals by a chemical activation process and subsequently evaluated as an electrode material for supercapacitor applications in a nonaqueous medium. The maximum specific surface area of ∼3950 m(2) g(-1) is noted for the material treated with a…
We demonstrate wide-angle, broadband, and efficient reflection holography by utilizing coupled dipole-patch nanoantenna cells to impose an arbitrary phase profile on the reflected light. High-fidelity images were projected at angles of 45 and 20° with respect to the impinging light with efficiencies ranging between 40…