Correlation effects in the ground state charge density of Mott-insulating NiO: a comparison of ab-initio calculations and high-energy electron diffraction measurements

Accurate high-energy electron diffraction measurements of structure factors of NiO have been carried out to investigate how strong correlations in the Ni 3d shell affect electron charge density in the interior area of nickel ions and whether the new ab-initio approaches to the electronic structure of strongly correlated metal oxides are in accord with experimental observations. The generalized gradient approximation (GGA) and the local spin density approximation corrected by the Hubbard U term (LSDA+U) are found to provide the closest match to experimental measurements. The comparison of calculated and observed electron charge densities shows that correlations in the Ni 3d shell suppress covalent bonding between the oxygen and nickel sublattices.Comment: 6 pages, LaTeX and 5 figures in the postscript forma

Correlated metals and the LDA+U method

While LDA+U method is well established for strongly correlated materials with well localized orbitals, its application to weakly correlated metals is questionable. By extending the LDA Stoner approach onto LDA+U, we show that LDA+U enhances the Stoner factor, while reducing the density of states. Arguably the most important correlation effects in metals, fluctuation-induced mass renormalization and suppression of the Stoner factor, are missing from LDA+U. On the other hand, for {\it moderately} correlated metals LDA+U may be useful. With this in mind, we derive a new version of LDA+U that is consistent with the Hohenberg-Kohn theorem and can be formulated as a constrained density functional theory. We illustrate all of the above on concrete examples, including the controversial case of magnetism in FeAl.Comment: Substantial changes. In particular, examples of application of the proposed functional are adde

Implementation of the LDA+U method using the full potential linearized augmented plane wave basis

We provide a straightforward and efficient procedure to combine LDA+U total energy functional with the full potential linearized augmented plane wave method. A detailed derivation of the LDA+U Kohn-Sham type equations is presented for the augmented plane wave basis set, and a simple ``second-variation'' based procedure for self-consistent LDA+U calculations is given. The method is applied to calculate electronic structure and magnetic properties of NiO and Gd. The magnetic moments and band eigenvalues obtained are in very good quantitative agreement with previous full potential LMTO calculations. We point out that LDA+U reduces the total d charge on Ni by 0.1 in NiO

Optical studies of gap, hopping energies and the Anderson-Hubbard parameter in the zigzag-chain compound SrCuO2

We have investigated the electronic structure of the zigzag ladder (chain) compound SrCuO2 combining polarized optical absorption, reflection, photoreflectance and pseudo-dielectric function measurements with the model calculations. These measurements yield an energy gap of 1.42 eV (1.77 eV) at 300 K along (perpendicular) to the Cu-O chains. We have found that the lowest energy gap, the correlation gap, is temperature independent. The electronic structure of this oxide is calculated using both the local-spin-density-approximation with gradient correction method, and the tight-binding theory for the correlated electrons. The calculated density of electronic states for non-correlated and correlated electrons shows quasi-one-dimensional character. The correlation gap values of 1.42 eV (indirect transition) and 1.88 eV (direct transition) have been calculated with the electron hopping parameters t = 0.30 eV (along a chain), t_yz = 0.12 eV (between chains) and the Anderson-Hubbard repulsion on copper sites U= 2.0 eV. We concluded that SrCuO_2 belongs to the correlated-gap insulators.Comment: 24 pages, 8 figures, to be published in Phys.Rev.

Implementation of the Projector Augmented Wave LDA+U Method: Application to the Electronic Structure of NiO

The so-called local density approximation plus the multi-orbital mean-field Hubbard model (LDA+U) has been implemented within the all-electron projector augmented-wave method (PAW), and then used to compute the insulating antiferromagnetic ground state of NiO and its optical properties. The electronic and optical properties have been investigated as a function of the Coulomb repulsion parameter U. We find that the value obtained from constrained LDA (U=8 eV) is not the best possible choice, whereas an intermediate value (U=5 eV) reproduces the experimental magnetic moment and optical properties satisfactorily. At intermediate U, the nature of the band gap is a mixture of charge transfer and Mott-Hubbard type, and becomes almost purely of the charge-transfer type at higher values of U. This is due to the enhancement of the oxygen 2p states near the top of the valence states with increasing U value.Comment: 23 pages, 6 figures, submitted to Phys. Rev.

МЕТОДИКА РАСЧЕТА И АНАЛИЗ КОЭФФИЦИЕНТА ТЕПЛОПЕРЕДАЧИ БИМЕТАЛЛИЧЕСКИХ РЕБРИСТЫХ ТРУБ АППАРАТОВ ВОЗДУШНОГО ОХЛАЖДЕНИЯ С НЕРАВНОМЕРНЫМ ВНЕШНИМ ЗАГРЯЗНЕНИЕМ

The article focuses on a new method of calculating heat transfer coefficient of bimetallic finned tubes of air coolers taking into account external operational pollution. In contrast to wellknown methods that use the assumption of a uniform distribution of operational contamination layer with a constant thickness over the entire surface of the fins in the present method being introduced it is assumed that the thickness of the pollution layer during long-term operation is changed irregularly. Under such conditions the thickness of the pollution layer at the base of the fins becomes much greater than at the rest of the finned surface. The suggested method is based on a mathematical model developed with the use of the method of electrothermal analogy, whereby the heat flow through the wall of the finned tube is considered as divided into two components, viz. through the annular layer of outside contamination adjacent to the base of the ribs, and through the remaining part of the external ribbed surface covered with a thin layer of pollution. Within the framework of the developed methodology a new method for determining the thermal resistance of the pollution layer, which is based on analytical solution of two dimensional problem of heat conduction in the annular layer has been created. With the use of this technique the influence of the degree of contamination of the intercostal space of the industrially manufactured bimetallic finned tubes on the heat transfer coefficient has been studied taking into account the intensity of heat transfer of air and the properties and composition of the pollutant for industrial manufactured bimetallic finned tubes. It is established that a layer thickness of the pollutant at the base of the ribs has the greatest influence on the heat transfer coefficient. This is due primarily to the change of actual coefficient of the fins. It is demonstrated that the heat conductivity of the external pollutant has a significant impact on the heat transfer coefficient when the heat exchanger functions in the mode of forced convection of air.Рассмотрена новая методика расчета коэффициента теплопередачи биметаллических ребристых труб аппаратов воздушного охлаждения с учетом внешнего эксплуатационного загрязнения. В отличие от общеизвестных методик, использующих допущение о равномерном распределении слоя эксплуатационного загрязнения с постоянной толщиной по всей поверхности оребрения, в данной методике предполагается, что толщина слоя загрязнения при длительной эксплуатации изменяется неравномерно. При этом толщина слоя загрязнения у основания ребер со временем становится значительно больше, чем на остальной части ребристой поверхности. В основе методики лежит математическая модель, разработанная с использованием метода электротепловой аналогии, согласно которому тепловой поток через стенку ребристой трубы рассматривается условно разделенным на две составляющие: через кольцевой слой внешнего загрязнения, прилегающий к основанию ребер, и через оставшуюся часть внешней ребристой поверхности, покрытую тонким слоем загрязнения. В рамках разработанной методики создан новый способ определения термического сопротивления слоя загрязнения, который базируется на аналитическом решении двухмерной задачи теплопроводности в кольцевом слое. С помощью данной методики для промышленно изготавливаемой биметаллической ребристой трубы проведено исследование влияния степени загрязнения межреберного пространства на коэффициент теплопередачи с учетом интенсивности теплоотдачи воздуха, свойств и состава загрязнения. Установлено, что наибольшее влияние на коэффициент теплопередачи оказывает толщина слоя загрязнения у основания ребер. Это связано, прежде всего, с изменением фактического коэффициента оребрения. Показано, что теплопроводность внешнего загрязнения заметно влияет на коэффициент теплопередачи при работе теплообменника в режиме вынужденной конвекции воздуха

Determination of ππ\pi\pi scattering lengths from measurement of π+π−\pi^+\pi^- atom lifetime

The DIRAC experiment at CERN has achieved a sizeable production of $\pi^+\pi^-$ atoms and has significantly improved the precision on its lifetime determination. From a sample of 21227 atomic pairs, a 4% measurement of the S-wave $\pi\pi$ scattering length difference $|a_0-a_2| = (.0.2533^{+0.0080}_{-0.0078}|_\mathrm{stat}.{}^{+0.0078}_{-0.0073}|_\mathrm{syst})M_{\pi^+}^{-1}$ has been attained, providing an important test of Chiral Perturbation Theory.Comment: 6 pages, 6 figure

Annihilation of low energy antiprotons in silicon

The goal of the AE$\mathrm{\bar{g}}$IS experiment at the Antiproton Decelerator (AD) at CERN, is to measure directly the Earth's gravitational acceleration on antimatter. To achieve this goal, the AE$\mathrm{\bar{g}}$IS collaboration will produce a pulsed, cold (100 mK) antihydrogen beam with a velocity of a few 100 m/s and measure the magnitude of the vertical deflection of the beam from a straight path. The final position of the falling antihydrogen will be detected by a position sensitive detector. This detector will consist of an active silicon part, where the annihilations take place, followed by an emulsion part. Together, they allow to achieve 1$$ precision on the measurement of $\bar{g}$ with about 600 reconstructed and time tagged annihilations. We present here, to the best of our knowledge, the first direct measurement of antiproton annihilation in a segmented silicon sensor, the first step towards designing a position sensitive silicon detector for the AE$\mathrm{\bar{g}}$IS experiment. We also present a first comparison with Monte Carlo simulations (GEANT4) for antiproton energies below 5 MeVComment: 21 pages in total, 29 figures, 3 table

First πK\pi K atom lifetime and πK\pi K scattering length measurements

The results of a search for hydrogen-like atoms consisting of $\pi^{\mp}K^{\pm}$ mesons are presented. Evidence for $\pi K$ atom production by 24 GeV/c protons from CERN PS interacting with a nickel target has been seen in terms of characteristic $\pi K$ pairs from their breakup in the same target ($178 \pm 49$) and from Coulomb final state interaction ($653 \pm 42$). Using these results the analysis yields a first value for the $\pi K$ atom lifetime of $\tau=(2.5_{-1.8}^{+3.0})$ fs and a first model-independent measurement of the S-wave isospin-odd $\pi K$ scattering length $\left|a_0^-\right|=\frac{1}{3}\left|a_{1/2}-a_{3/2}\right|= \left(0.11_{-0.04}^{+0.09} \right)M_{\pi}^{-1}$ ($a_I$ for isospin $I$).Comment: 14 pages, 8 figure

The AFLOW Fleet for Materials Discovery

The traditional paradigm for materials discovery has been recently expanded to incorporate substantial data driven research. With the intent to accelerate the development and the deployment of new technologies, the AFLOW Fleet for computational materials design automates high-throughput first principles calculations, and provides tools for data verification and dissemination for a broad community of users. AFLOW incorporates different computational modules to robustly determine thermodynamic stability, electronic band structures, vibrational dispersions, thermo-mechanical properties and more. The AFLOW data repository is publicly accessible online at aflow.org, with more than 1.7 million materials entries and a panoply of queryable computed properties. Tools to programmatically search and process the data, as well as to perform online machine learning predictions, are also available.Comment: 14 pages, 8 figure