Materials Literature
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In this work, ab initio density functional theory calculations were performed in order to study the structural and electronic properties of halogens (X = fluorine, chlorine, bromine or iodine) that were deposited on both sides of graphene single layers (X-graphene). The adsorption of these atoms on only one side of th…
We investigate the pressure-induced metal-insulator transition from diamond to beta-tin in bulk Silicon, using quantum Monte Carlo (QMC) and density functional theory (DFT) approaches. We show that it is possible to efficiently describe many-body effects, using a variational wave function with an optimized Jastrow fac…
Novel route for the establishing of magnetism in realistic oxidized graphene nanoribbons is proposed. Modelling of the migration of hydroxyl groups from central part to the zig-zag edges of graphene nanoribbons passivated by oxygen are performed with using density functional theory. The presence of hydroxyl groups nea…
The non-retarded Casimir interaction (van der Waals interaction) between two free standing graphene sheets as well as between a graphene sheet and a substrate is determined. An exact analytical expression is given for the dielectric function of graphene along the imaginary frequency axis within the random phase approx…
Recent trends of ab initio studies and progress in methodologies for electronic structure calculations of strongly correlated electron systems are discussed. The interest for developing efficient methods is motivated by recent discoveries and characterizations of strongly correlated electron materials and by requireme…
Grain growth, oxygen stoichiometry, and phase stability of nanostructurally stabilized cubic zirconia (NSZ) are investigated under 2 MeV Au-ion bombardment at 160 and 400 K to doses up to 35 displacements per atom (dpa). The NSZ films are produced by ion-beam-assisted deposition technique at room temperature with an a…
The electronic properties of graphene can be modulated by charged lipid bilayer adsorbing on the surface. Biorecognition events which lead to changes in membrane integrity can be monitored electrically using an electrolyte-gated biomimetic membrane-graphene transistor. Here, we demonstrate that the bactericidal activi…
We present computer simulation results on the dynamic propensity [as defined by Widmer- Cooper, Harrowell, and Fynewever, Phys. Rev. Lett. 93, 135701 (2004)] in a Kob-Andersen binary Lennard-Jones liquid system consisting of 8788 particles. We compute the spatial correlation function of the dynamic propensity as a fun…
The adsorption profiles and electronic structures of ${\text{Pt}}_{n}(n=1--4)$ clusters on stoichiometric, reduced and reconstructed rutile ${\text{TiO}}_{2}(110)$ surfaces were systematically studied using on site $d\text{\ensuremath{-}}d$ Coulomb interaction corrected hybrid density-functional-theory (DFT) calculati…
The polarization dependences of the G, D, and 2D (G$'$) bands in Raman spectra at graphene bulk and edge are examined theoretically. The 2D and D bands have different selection rules at bulk and edge. At bulk, the 2D band intensity is maximum when the polarization of the scattered light is parallel to that of incident…
In order to obtain modulated-martensite in our epitaxial Ni-Mn-Ga films, we have tuned the composition by using a co-sputtering process. Here we present how the composition affects the variant distribution of the 14-modulated martensite at room temperature. The nature of such modulated-martensites is still strongly de…
Laser-induced optical potentials for atoms have led to remarkable advances in precision measurement, quantum information, and towards addressing fundamental questions in condensed matter physics. Here, we describe analogous optical potentials for electrons in quantum wells and wires that can be generated by optically…
We report on a local spin valve effect observed unambiguously in lateral all-semiconductor all-electrical spin injection devices, employing p+-(Ga,Mn)As/n+-GaAs Esaki diode structures as spin aligning contacts. We discuss the observed local spin-valve signal as a result of interplay between spin-transport-related cont…
We derive the spin-atomic vibration interaction $V_{\rm SA}$ and the spin-flip Hamiltonian $V_{\rm SF}$ of a single atomic spin in a crystal field. We here apply the perturbation theory to a model with the spin-orbit interaction and the kinetic and potential energies of electrons. The model also takes into account the…
The molecular mechanism of slip at the interface between polymer melts and weakly attractive smooth surfaces is investigated using molecular dynamics simulations. In agreement with our previous studies on slip flow of shear-thinning fluids, it is shown that the slip length passes through a local minimum at low shear r…
Abstract Polymeric biomaterials, especially agricultural commodity‐based polymers, have been moving forward quickly during the last few years because of the significant rise in oil and natural gas prices. From a life‐cycle perspective, sugar is a renewable resource that has the potential to be used as an alternative t…
In vivo studies have demonstrated that the state of dispersion of carbon nanotubes (CNTs) plays an important role in generating adverse pulmonary effects. However, little has been done to develop reproducible and quantifiable dispersion techniques to conduct mechanistic studies in vitro. This study was to evaluate the…
Binding configurations of CO 2 and CO 2 − on perfect and oxygen-deficient anatase (101) surfaces were explored using first-principles calculations on both cluster and periodic models. The solvent effect was taken into account via the polarizable continuum model. Analysis of molecular orbitals, charge, and spin density…
The thiolate-for-thiolate ligand exchange reaction between the stable Au(38)(2-PET)(24) and Au(40)(2-PET)(24) (2-PET: 2-phenylethanethiol) clusters and enantiopure BINAS (BINAS: 1,1'-binaphthyl-2,2'-dithiol) was investigated by circular dichroism (CD) spectroscopy in the UV/vis and MALDI mass spectrometry (MS). The li…
We analyze numerically thermal conductivity of graphene nanoribbons with perfect and rough edges. We demonstrate that edge roughness can suppress thermal conductivity by two orders of magnitude. This effect is associated with the edge-induced energy localization and suppression of the phonon transport, and it becomes…