Search results for " function"
showing 10 items of 9395 documents
First principles calculations of SrZrO3 bulk and ZrO2-terminated (001) surface F centers
2016
Abstract Using a supercell model and B3PW hybrid exchange-correlation functional in the framework of the density functional theory (DFT), as it is implemented in the CRYSTAL computer code, we performed ab initio calculations for the F -center located in the SrZrO 3 bulk and on the ZrO 2 -terminated (001) surface. According to the results of performed relaxation of atoms around the defect, two nearest Zr and four Sr atoms are repulsed, but all oxygen atoms are attracted towards both, the bulk and (001) surface F -center. The displacement magnitudes of atoms surrounding the bulk F -center are smaller than around the (001) surface F -center. The B3PW calculated SrZrO 3 bulk optical band gap (5…
Electron Transfer from Organic Aminophenyl Acid Sensitizers to Titanium Dioxide Nanoparticle Films
2009
Electron transfer from three conjugated amino-phenyl acid dyes to titanium and aluminum oxide nanocrystalline films was studied by using transient absorption spectroscopy with sub 20 fs time-resolution over the visible spectral region. All the dyes attached to TiO2 showed long-lived ground state bleach signals indicative of formation of new species. Global analysis of the transient kinetics of the dyes on TiO2 revealed stimulated emission decays of about 40 fs and less than 300 fs assigned to electron injection. The same dyes on Al2O3 substrates displayed long stimulated emission decays (ns) suggesting that electron transfer is blocked in this high band gap semiconductor. For two of the dye…
Screening the bulk properties and reducibility of Fe-doped Mn2O3 from first principles calculations
2017
Abstract Manganese oxides, particularly Mn 2 O 3 , have demonstrated great potential for oxygen carrier materials in chemical looping applications. The application of these materials in the industrial scale is hindered by thermodynamic restrictions related to the reoxidation process. This disadvantage can be overcome by doping the oxide with a guest cation. Iron is one of the most promising dopants, but the atomic-level understanding of its effects on the properties of α-Mn 2 O 3 is incomplete. Herein, we report a systematic GGA+U study of the bulk properties and reducibility of Fe x Mn 2-x O 3 (0 ≤ x ≤ 2) as a function of Fe dopant concentration. In particular, we focus on a representative…
Structure and dynamics of CaO films: A computational study of an effect of external static electric field
2017
Oxide films play a significant role in a wide range of industrial fields, mostly due to the thickness-dependent variation of their properties. Recently, it has been proposed based on the experimental study that carrier transport in CaO films proceeds via strong phonon excitations with a variable signal depending on the film thickness. In this paper, we report a detailed investigation in the frame of the density functional theory of structural and electronic properties of freestanding and Mo(100)-supported CaO films, as well as phonons therein, as functions of the film thickness and intensity of the external static electric field. Our calculations demonstrate that phonon frequencies negligib…
An attempt to realise the constrained search approach in the density functional theory
2001
Abstract The problem of reconstruction of wave functions from a given electron density is considered. A reformulation of the problem is proposed which is based on the Fourier transform. Arising mathematical problems are studied, namely, the properties of reduced spatial densities and their Fourier images are obtained, which follow from known properties of the wave functions. The proposed approach may provide a practical implementation of the Constrained Search Approach to the DFT.
Hybrid kernel estimates of space-time earthquake occurrence rates using the Etas model
2010
The following steps are suggested for smoothing the occurrence patterns in a clustered space–time process, in particular the data from an earthquake catalogue. First, the original data is fitted by a temporal version of the ETAS model, and the occurrence times are transformed by using the cumulative form of the fitted ETAS model. Then the transformed data (transformed times and original locations) is smoothed by a space–time kernel with bandwidth obtained by optimizing a naive likelihood cross-validation. Finally, the estimated intensity for the original data is obtained by back-transforming the estimated intensity for the transformed data. This technique is used to estimate the intensity f…
Multi-Resource Management for Multi-Tier Space Information Networks: A Cooperative Game
2019
With the drastic increase of space information network (SIN) traffic and the diversity of network traffic types, the optimal allocation of the scarce network resources is of great significance for optimizing the SIN system capability. In this paper, we propose a multi-resource management method for multi-tier SIN using the cooperative Nash bargaining solution. Since the original problem is a non-convex problem, we firstly make logarithmic transition, and then find a tightest lower bound function to convert the initial problem into a convex one. In order to carry out the optimal bandwidth and power allocation in SIN, we construct a joint bandwidth and power allocation (JBPA) algorithm. Simul…
Ab Initio Study of BiFeO3: Thermodynamic Stability Conditions
2015
BiFeO3 is investigated intensively, mainly as a multiferroic material. In this paper, the state-of-the-art ab initio hybrid functional approach with atomic basis sets was employed for a study of the stability range of BiFeO3 with respect to its decomposition into binary oxides and elementary metals, as a function of temperature and oxygen partial pressure. The calculated atomic and electronic structure of BiFeO3 was compared with previous LDA+U calculations using plane-wave basis sets. Based on performed calculations, the phase diagram was constructed, which allows us to predict the stability region of stoichiometric BiFeO3.
An adaptive-PCA algorithm for reflectance estimation from color images
2008
This paper deals with the problem of spectral reflectance estimation from color camera outputs. Because the reconstruction of such functions is an inverse problem, stabilizing the reconstruction process is highly desirable. One way to do this is to decompose reflectance function on a basis functions like PCA. The present work proposes an algorithm making PCA adaptive in reflectance estimation from a color camera output. We propose to adapt the PCA basis derivation by selecting, for each sample, the more relevant elements from the training set elements. The adaptivity criterion is achieved by a likelihood measurement. Finally, the spectral reflectance estimation results are evaluated with th…
Q-Chem 2.0: a high-performanceab initio electronic structure program package
2000
ABSTRACT: Q-Chem 2.0 is a new release of an electronic structure programpackage, capable of performing first principles calculations on the ground andexcited states of molecules using both density functional theory and wavefunction-based methods. A review of the technical features contained withinQ-Chem 2.0 is presented. This article contains brief descriptive discussions of thekey physical features of all new algorithms and theoretical models, together withsample calculations that illustrate their performance. c 2000 John Wiley S electronic structure; density functional theory;computer program; computational chemistry Introduction A reader glancing casually at this article mightsuspect on t…