scholarly journals Unified understanding of superconductivity and Mott transition in alkali-doped fullerides from first principles

2015 ◽  
Vol 1 (7) ◽  
pp. e1500568 ◽  
Author(s):  
Yusuke Nomura ◽  
Shiro Sakai ◽  
Massimo Capone ◽  
Ryotaro Arita
Keyword(s):  
Phase Diagram ◽  
First Principles ◽  
A Priori ◽  
Critical Temperatures ◽  
Experimental Phase Diagram ◽  
Many Body Theory ◽  
Jahn Teller ◽  
Priori Information ◽  
Experimental Values ◽  
Insulating Phase

Alkali-doped fulleridesA3C60(A= K, Rb, Cs) are surprising materials where conventional phonon-mediated superconductivity and unconventional Mott physics meet, leading to a remarkable phase diagram as a function of volume per C60molecule. We address these materials with a state-of-the-art calculation, where we construct a realistic low-energy model from first principles without using a priori information other than the crystal structure and solve it with an accurate many-body theory. Remarkably, our scheme comprehensively reproduces the experimental phase diagram including the low-spin Mott-insulating phase next to the superconducting phase. More remarkably, the critical temperaturesTc’s calculated from first principles quantitatively reproduce the experimental values. The driving force behind the surprising phase diagram ofA3C60is a subtle competition between Hund’s coupling and Jahn-Teller phonons, which leads to an effectively inverted Hund’s coupling. Our results establish that the fullerides are the first members of a novel class of molecular superconductors in which the multiorbital electronic correlations and phonons cooperate to reach highTcs-wave superconductivity.

Innovative Approach to Information Search by Example of a Patent Analysis of an Important Substitution Plan

2020 ◽  
pp. 143-157
Author(s):  
Maria A. Milkova
Keyword(s):  
Information Search ◽  
Topic Modeling ◽  
Cognitive Biases ◽  
A Priori ◽  
Import Substitution ◽  
Innovative Approach ◽  
Iterative Search ◽  
Comprehensive Picture ◽  
Priori Information ◽  
Selection Of

Nowadays the process of information accumulation is so rapid that the concept of the usual iterative search requires revision. Being in the world of oversaturated information in order to comprehensively cover and analyze the problem under study, it is necessary to make high demands on the search methods. An innovative approach to search should flexibly take into account the large amount of already accumulated knowledge and a priori requirements for results. The results, in turn, should immediately provide a roadmap of the direction being studied with the possibility of as much detail as possible. The approach to search based on topic modeling, the so-called topic search, allows you to take into account all these requirements and thereby streamline the nature of working with information, increase the efficiency of knowledge production, avoid cognitive biases in the perception of information, which is important both on micro and macro level. In order to demonstrate an example of applying topic search, the article considers the task of analyzing an import substitution program based on patent data. The program includes plans for 22 industries and contains more than 1,500 products and technologies for the proposed import substitution. The use of patent search based on topic modeling allows to search immediately by the blocks of a priori information – terms of industrial plans for import substitution and at the output get a selection of relevant documents for each of the industries. This approach allows not only to provide a comprehensive picture of the effectiveness of the program as a whole, but also to visually obtain more detailed information about which groups of products and technologies have been patented.

Ability of Naphthoquinondiazide Photoresists to Exothermic Decomposition

2020 ◽  
pp. 90-96
Author(s):  
A.N. Shushpanov ◽  
◽  
A.Ya. Vasin ◽  
V.M. Raykova ◽  
G.G. Gadzhiev ◽  
...  
Keyword(s):  
Convective Heat Exchange ◽  
Inert Atmosphere ◽  
Necessary Condition ◽  
Critical Temperatures ◽  
Good Convergence ◽  
Measuring Devices ◽  
Explosive Transformation ◽  
Exothermic Decomposition ◽  
Experimental Approaches ◽  
Experimental Values

The article considers two intermediate products of positive photoresists (1,2-naphthoquinonediazide-(2)-5-sulfonic acid of monosodium salt — Dye M and 1,2-naphthoquinonediazide-(2)-5-sulfochloride — Dye N2) from the standpoint of the tendency to explosive transformation. The experimental values of flash points determined on the OTP setup were 130 °C for Dye M and 95 °C for Dye N2. These values are close to the temperatures of the beginning of intensive exothermic decomposition (132 and 111 °C, respectively) obtained by thermogravimetric analysis. In addition, this analysis showed the presence of exothermic peaks in the studied samples both in the air and in an inert atmosphere of helium, which is a necessary condition for the manifestation of a tendency to explosive transformation. To confirm the possibility of explosive transformation, the flash points of substances were also determined by the calculation method according to the formula, which is a consequence of the problem of thermal explosion during convective heat exchange with the environment, and gave a result close to the experimental one (the values were 138 and 105 °C, respectively). For this calculation the following was used: the kinetic parameters determined by the Kissinger method, the values of the density of substances determined on an automatic pycnometer, as well as the values of the heat of explosive transformation obtained with the help of the Real computer thermodynamic program. The research results confirming the tendency of the investigated compounds to explosive transformation, as well as the critical temperatures, exceeding which is unacceptable, were transferred to the production of FGUP GNTs NIOPIK to create a safe technological process, safe storage and transportation conditions. Considering the accuracy of the measuring devices, the process temperature should not exceed 125 °C for Dye M and 90 °C for Dye N2. The conducted studies and calculations show that the computational and experimental approaches have good convergence, give values in a close temperature range, and increase the reliability of the obtained results.

On the Crystal Chemistry of Inorganic Nitrides: Crystal-Chemical Parameters and Opportunities in the Exploration of Their Compositional Space

2020 ◽  
Author(s):  
Olivier Charles Gagné
Keyword(s):  
Functional Properties ◽  
A Priori ◽  
Lone Pair ◽  
Length Variation ◽  
Electronic Effects ◽  
Statistical Knowledge ◽  
Redox Active ◽  
Multiply Bonded ◽  
Jahn Teller ◽  
Compositional Space

The scarcity of nitrogen in Earth’s crust, combined with challenging synthesis, have made inorganic nitrides a relatively-unexplored class of compounds compared to their naturally-abundant oxide counterparts. To facilitate exploration of their compositional space via <i>a priori</i> modeling, and to help <i>a posteriori</i> structure verification not limited to inferring the oxidation state of redox-active cations, we derive a suite of bond-valence parameters and Lewis-acid strength values for 76 cations observed bonding to N<sup>3-</sup>, and further outline a baseline statistical knowledge of bond lengths for these compounds. We examine structural and electronic effects responsible for the functional properties and anomalous bonding behavior of inorganic nitrides, and identify promising venues for exploring uncharted compositional spaces beyond the reach of high-throughput computational methods. We find that many mechanisms of bond-length variation ubiquitous to oxide and oxysalt compounds (e.g., lone-pair stereoactivity, the Jahn-Teller and pseudo Jahn-Teller effects) are similarly pervasive in inorganic nitrides, and are occasionally observed to result in greater distortion magnitude than their oxide counterparts. We identify inorganic nitrides with multiply-bonded metal ions as a promising venue in heterogeneous catalysis, e.g. in the development of a post-Haber-Bosch process proceeding at milder reaction conditions, thus representing further opportunity in the thriving exploration of the functional properties of this emerging class of materials.<br>

scholarly journals Computational Method for Wavefront Sensing Based on Transport-Of-Intensity Equation

Photonics ◽  
2021 ◽  
Vol 8 (6) ◽  
pp. 177
Author(s):  
Iliya Gritsenko ◽  
Michael Kovalev ◽  
George Krasin ◽  
Matvey Konoplyov ◽  
Nikita Stsepuro
Keyword(s):  
A Priori ◽  
Spherical Wave ◽  
Computational Method ◽  
Optical Systems ◽  
Radius Of Curvature ◽  
Imaging Method ◽  
Wavefront Sensing ◽  
Phase Imaging ◽  
Transport Of Intensity Equation ◽  
Priori Information

Recently the transport-of-intensity equation as a phase imaging method turned out as an effective microscopy method that does not require the use of high-resolution optical systems and a priori information about the object. In this paper we propose a mathematical model that adapts the transport-of-intensity equation for the purpose of wavefront sensing of the given light wave. The analysis of the influence of the longitudinal displacement z and the step between intensity distributions measurements on the error in determining the wavefront radius of curvature of a spherical wave is carried out. The proposed method is compared with the traditional Shack–Hartmann method and the method based on computer-generated Fourier holograms. Numerical simulation showed that the proposed method allows measurement of the wavefront radius of curvature with radius of 40 mm and with accuracy of ~200 μm.

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