AFLOW-QHA3P: Robust and automated method to compute thermodynamic properties of solids

Accelerating the calculations of finite-temperature thermodynamic properties is a major challenge for rational materials design. Reliable methods can be quite expensive, limiting their applicability in autonomous high-throughput workflows. Here, the three-phonon quasiharmonic approximation (QHA) method is introduced, requiring only three phonon calculations to obtain a thorough characterization of the material. Leveraging a Taylor expansion of the phonon frequencies around the equilibrium volume, the method efficiently resolves the volumetric thermal expansion coefficient, specific heat at constant pressure, the enthalpy, and bulk modulus. Results from the standard QHA and experiments corroborate the procedure, and additional comparisons are made with the recently developed self-consistent QHA. The three approaches—three-phonon, standard, and self-consistent QHAs—are all included within the open-source ab initio framework aflow, allowing the automated determination of properties with various implementations within the same framework

Multiple Networks for Interhemispheric Integration in the Visual Brain: fMRI BOLD Response Increases with EEG Synchronization

2006.05.6-12, ISMRM 2006, International Society for Magnetic Resonance in Medicine, 14th Scientific Meeting, Seattle, Washington, USA. Book of abstracts ELECTRONIC POSTER DISCUSSION: The Future of BOLD? Resting State Signals and Multiple Modalities: Electronic Poste

Ga2O3 polymorphs: Tailoring the epitaxial growth conditions

Gallium oxide is a wide bandgap n-type semiconductor highly interesting for optoelectronic applications (e.g., power electronics and solar blind UV photodetectors). Besides its most thermodynamically stable monoclinic β phase, Ga2O3 can crystallize in different polymorphs; among them the corundum α and the orthorhombic ϵ phases are the most promising ones. In this review we focus on the main aspects that promote the nucleation and stable growth of these Ga2O3 polymorphs. Particular emphasis is given to the ϵ phase since it is recently gaining increasing attention in the scientific community because of: (i) its higher lattice symmetry with respect to β-Ga2O3, which could favour the realization of heterostructures, (ii) the possibility to be grown on cheap sapphire substrates and (iii) its peculiar piezoelectric properties. While the growth of β-Ga2O3 is widely studied and understood, a thorough and comprehensive analysis of the chemical and physical aspects that allow for the stabilization of the metastable Ga2O3 phases with different synthesis methods is still missing. Therefore, the present review aims at filling this gap, by analysing the relevant growth parameters for several growth techniques (MOVPE, HVPE, mist-CVD, MBE, and PLD), highlighting similarities and differences, looking for a unified framework to understand the growth and nucleation of different Ga2O3 polymorphs. As a conclusion, we highlight practical guidelines for the deposition of the different Ga2O3 polymorphs with all the discussed thin film growth techniques

Analysis of predictive thermodynamic models for estimation of polycyclic aromatic solid solubility in hot pressurized water

The ability of two thermodynamic approaches to predict the solubility of solid compounds in hot pressurized water is studied and compared. The Regular Solution Theory, based on the solubility parameter concept, and UNIFACbased models were applied to calculate the solute activity coefficient and then, solubility predictions were compared with experimental data reported in the literature. The analysis was carried out considering polycyclic aromatic hydrocarbons as model substances, i.e. substances which contain only the aromatic AC and ACH groups, and for which reliable pure physical properties such as melting point, fusion enthalpy and molar volume are available in the literature. The solubility values predicted with the UNIFAC-based models were considerably better than those obtained with the solubility parameter approach. Particularly, the modified Dortmund UNIFAC model presented an appropriate functionality of solubility with temperature, and the extension of this model to other type of aromatic compounds also provided a satisfactory prediction of solubility data.This work has been financed by project S2009-AGR-1469 from the Comunidad Autónoma de Madrid (Spain) and CSD2007-00063 FUN-CFOOD (Programa CONSOLIDERINGENIO 2010) project

fMRI responses in medial frontal cortex that depend on the temporal frequency of visual input.

Functional networks in the human brain have been investigated using electrophysiological methods (EEG/MEG, LFP, and MUA) and steady-state paradigms that apply periodic luminance or contrast modulation to drive cortical networks. We have used this approach with fMRI to characterize a cortical network driven by a checkerboard reversing at a fixed frequency. We found that the fMRI signals in voxels located in occipital cortex were increased by checkerboard reversal at frequencies ranging from 3 to 14 Hz. In contrast, the response of a cluster of voxels centered on basal medial frontal cortex depended strongly on the reversal frequency, consistently exhibiting a peak in the response for specific reversal frequencies between 3 and 5 Hz in each subject. The fMRI signals at the frontal voxels were positively correlated indicating a homogeneous cluster. Some of the occipital voxels were positively correlated to the frontal voxels apparently forming a large-scale functional network. Other occipital voxels were negatively correlated to the frontal voxels, suggesting a functionally distinct network. The results provide preliminary fMRI evidence that during visual stimulation, input frequency can be varied to engage different functional networks

Structural and optical investigation of non-polar (1-100) GaN grown by the ammonothermal method

This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in Journal of Applied Physics 113, 203513 (2013) and may be found at https://doi.org/10.1063/1.4807581.We studied the structural and optical properties of state-of-the-art non-polar bulk GaN grown by the ammonothermal method. The investigated samples have an extremely low dislocation density (DD) of less than 5 × 104 cm−2, which results in very narrow high-resolution x-ray rocking curves. The a and c lattice parameters of these stress-free GaN samples were precisely determined by using an x-ray diffraction technique based on the modified Bond method. The obtained values are compared to the lattice parameters of free-standing GaN from different methods and sources. The observed differences are discussed in terms of free-electron concentrations, point defects, and DD. Micro Raman spectroscopy revealed a very narrow phonon linewidth and negligible built-in strain in accordance with the high-resolution x-ray diffraction data. The optical transitions were investigated by cathodoluminescence measurements. The analysis of the experimental data clearly demonstrates the excellent crystalline perfection of ammonothermal GaN material and its potential for fabrication of non-polar substrates for homoepitaxial growth of GaN based device structures

Analysis of predictive thermodynamic models for estimation of polycyclic aromatic solid solubility in hot pressurized water

This is an open access article licensed under the terms of the Creative Commons Attribution Non-Commercial License.The ability of two thermodynamic approaches to predict the solubility of solid compounds in hot pressurized water is studied and compared. The Regular Solution Theory, based on the solubility parameter concept, and UNIFACbased models were applied to calculate the solute activity coefficient and then, solubility predictions were compared with experimental data reported in the literature. The analysis was carried out considering polycyclic aromatic hydrocarbons as model substances, i.e. substances which contain only the aromatic AC and ACH groups, and for which reliable pure physical properties such as melting point, fusion enthalpy and molar volume are available in the literature. The solubility values predicted with the UNIFAC-based models were considerably better than those obtained with the solubility parameter approach. Particularly, the modified Dortmund UNIFAC model presented an appropriate functionality of solubility with temperature, and the extension of this model to other type of aromatic compounds also provided a satisfactory prediction of solubility data.This work has been financed by project S2009-AGR- 1469 from the Comunidad Autónoma de Madrid (Spain) and CSD2007-00063 FUN-CFOOD (Programa CONSOLIDERINGENIO 2010) project.Peer Reviewe

Modelling charge and exciton transport in polymeric and molecular systems

In this thesis some fundamental aspects of charge transport and exciton dynamics in organic semiconductors are explored from a theoretical and computational point of view. After a brief review of the field of organic electronics, the theoretical methods most commonly used to describe exciton dynamics and charge transport are summarised, with an emphasis on the specific methods employed in this thesis (chapter 1). A very general kinetic rate of hopping between electronic states in the incoherent regime is then derived (chapter 2). This rate contains the most commonly used rates (Miller-Abrahams, Marcus, Marcus-Levich-Jortner) as special cases. The excitonic couplings between molecules determine the properties of excited states in biological and artificial molecular aggregates. A large number of excitonic couplings in these systems are computed (chapters 3 and 4) including both the Coulombic and the short-range (non-Coulombic) contributions as well as the thermal fluctuation of the coupling (dynamic disorder). The effect of thermal fluctuations in crystalline materials is found to be important when evaluating exciton dynamics (chapter 3). The short-range component of the coupling needs to be included when the interacting molecules are in close contact (chapter 3). The characteristics of charge transport in disordered polymers depend in principle on many parameters. With the aim of accounting for the complicated nature of these materials, a very general charge transport model is presented here (chapter 5). A detailed electronic structure with variable localization of the electronic states is obtained from a simple model Hamiltonian depending on just a few parameters. Using the hopping rate derived in chapter 2, the charge mobility along disordered polymer chains is computed. The proposed model includes features of both variable range hopping (VRH) and mobility edge (ME) models, but it starts from fewer assumptions. Donor-acceptor copolymers have a narrower transport band which in principle should result in lower mobility. Instead, the narrower band is found to enhance mobility if the other parameters are kept constant. By exploring the large parameter space of this model, the temperature dependence of mobility is found to follow a universal Arrhenius behaviour in agreement with experimental data (chapter 6). The activation energy for transport depends only on the effective electronic disorder of the polymer chain. When the 3D structure of the polymer chains and the role of inter-chain hopping are also considered (chapter 7), the mobility is found to be linearly dependent on the persistence length. The activation energy is found to depend only on the electronic disorder and not on chain rigidity