Search results for "electrons"

Phonon-induced optical superlattice

2005

We demonstrate the formation of a dynamic optical superlattice through the modulation of a semiconductor microcavity by stimulated acoustic phonons. The high coherent phonon population produces a folded optical dispersion relation with well-defined energy gaps and renormalized energy levels, which are accessed using reflection and diffraction experiments.

Ab Initio Structure Determination of Vaterite by Automated Electron Diffraction

2012

tion that is fundamental for understanding material properties. Still, a number of compounds have eluded such kinds of analysis because they are nanocrystalline, highly disordered, with strong pseudosymmetries or available only in small amounts in polyphasic or polymorphic systems. These materials are crystallographically intractable with conventional Xray or synchrotron radiation diffraction techniques. Single nanoparticles can be visualized by high-resolution transmission electron microscopy (HR-TEM) up to sub�ngstrom resolution, [2] but obtaining 3D information is still a difficult task, especially for highly beam-sensitive materials and crystal structures with long cell parameters. Elec…

Mixed valence mono- and hetero-metallic grid catenanes

2015

Multicomponent self-assembly was employed to obtain, in the solid state, a series of mixed valence mono- and hetero-metallic grid catenanes, which were characterized by single crystal X-ray diffraction.

Electron-Deficient Pyridylimines: Versatile Building Blocks for Functional Metallosupramolecular Chemistry

2017

Metallosupramolecular systems heavily rely on the correct choice of ligands to obtain materials with desired properties. Engaging this problem, we present three ligand systems and six of their mono- and dinuclear complexes, based on the subcomponent self-assembly approach using electron-deficient pyridylcarbaldehyde building blocks. The properties are examined in solution by NMR and UV-vis spectroscopy and CV measurements as well as in solid state by single crystal X-ray diffraction analysis. Ultimately, the choice of ligands allows for fine-tuning of the electronic properties of the metal centers, complex-to-complex transformations, as well as establishing distinct anion-π-interaction moti…

Hydration entropy of BaZrO3 from first principles phonon calculations

2015

The impact of phonons on the hydration and defect thermodynamics of undoped and acceptor (Sc, In, Y and Gd) doped BaZrO3 is addressed by means of first principles supercell calculations. In contrast to previous, similar investigations, we evaluate contributions from all phonon modes, and also pressure/volume effects on the phonon properties. The calculations are performed at the GGA-level with the PBE and RPBE functionals, both of which predict for BaZrO3 a stable cubic perovskite structure. For all dopants, the vibrational formation entropy of the doubly positively charged oxygen vacancy is significantly lower than that of the protonic defect , which therefore also is the dominant contribu…

Stability and magnetic properties of Fe double layers on Ir (111)

2018

We investigate the interplay between the structural reconstruction and the magnetic properties of Fe doublelayers on Ir (111)-substrate using first-principles calculations based on density functional theory and mapping of the total energies on an atomistic spin model. We show that, if a second Fe monolayer is deposited on Fe/Ir (111), the stacking may change from hexagonal close-packed to bcc (110)-like accompanied by a reduction of symmetry from trigonal to centered rectangular. Although the bcc-like surface has a lower coordination, we find that this is the structural ground state. This reconstruction has a major impact on the magnetic structure. We investigate in detail the changes in th…

Electric Field Control of Spin-Dependent Dissipative Electron Transfer Dynamics in Mixed-Valence Molecules

2015

We demonstrate that the borderline class II/III magnetic MV dimers, which can be referred to as single molecule multiferroics, provide a unique possibility to achieve electric field control of the electron transfer (ET) dynamics. As an example, we consider a MV dimer d2-d1 in which an extra electron is delocalized over two spin-cores (s0 = 1/2), and the ET is spin-dependent due to the double exchange mechanism. It is assumed that the “extra” electron is coupled to the only intramolecular vibration, and a weak coupling to the dissipative subsystem (thermal bath) is taken into account. The vibronic energy levels and the wave functions of the isolated dimer (quantum part of the system) are num…

Temperature and doping dependence of normal state spectral properties in a two-orbital model for ferropnictides

2016

Using a second-order perturbative Green's functions approach we determined the normal state single-particle spectral function $A(\vec{k},\omega)$ employing a minimal effective model for iron-based superconductors. The microscopic model, used before to study magnetic fluctuations and superconducting properties, includes the two effective tight-binding bands proposed by S.Raghu et al. [Phys. Rev. B 77, 220503 (R) (2008)], and intra- and inter-orbital local electronic correlations, related to the Fe-3d orbitals. Here, we focus on the study of normal state electronic properties, in particular the temperature and doping dependence of the total density of states, $A(\omega)$, and of $A(\vec{k},\o…

Watch glasses exposed to 6 MV photons and 10 MeV electrons analysed by means of ESR technique

2011

Monte Carlo simulation of energy absorbed in phenolic ESR dosimeters added with gadolinium exposed to thermal, epithermal and fast neutrons

2017

Abstract In this work analyses of the energy released per unit mass in phenolic compound exposed to neutron beams were performed with the aim of predicting the increase in dose achievable by addition of gadolinium (Gd) inside the pellets. In particular, Monte Carlo (MC) simulations were carried out for IRGANOX® 1076 phenolic compound irradiated with neutron beams with different energy spectra at various depths inside a water phantom. The addition of gadolinium increases sensitivity of phenolic ESR (electron spin resonance) dosimeters to neutrons thanks to the high gadolinium cross section for neutron capture and to the large number of secondary particles (mainly Auger and internal conversio…