Search results for "CORRELATED"
showing 10 items of 1174 documents
X-ray Studies of Debye Temperature of Some ABO 3 Perovskites
2002
Debye temperatures T D of some perovskite compounds are determined by X-ray diffraction. Correlation between T D determined at T=180 °C, mean square displacements of atoms, quasi-elastic coupling, and melting temperature of the perovskite compounds is analysed.
Optical control of vibrational coherence triggered by an ultrafast phase transition
2019
Femtosecond time-resolved x-ray diffraction is employed to study the dynamics of the periodic lattice distortion (PLD) associated with the charge-density-wave (CDW) in K0.3MoO3. Using a multi-pulse scheme we show the ability to extend the lifetime of coherent oscillations of the PLD about the undistorted structure through re-excitation of the electronic states. This suggests that it is possible to enter a regime where the symmetry of the potential energy landscape corresponds to the high symmetry phase but the scattering pathways that lead to the damping of coherent dynamics are still controllable by altering the electronic state population. The demonstrated control over the coherence time …
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.
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.
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…
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…
A dq axis theory of the magnetic, thermal, and mechanical properties of Curie motor
2011
A dq axis theory of a thermomagnetic Curie motor is presented. This theory allows one to estimate the performances of a Curie motor from its geometrical, magnetic, and thermal properties. The proposed approach shows that the thermomagnetic Curie motor is equivalent from a magnetic point of view to a dc electric machine. The physical meaning of the parameters used in the dq theory of Curie motor is explicated. The theory is validated by using experimental data.