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Author :
Release : 2015
Genre :
Kind : eBook
Book Rating : 919/5 ( reviews)
Book Synopsis Electronic Structure Studies and Method Development for Complex Materials by :
Download or read book Electronic Structure Studies and Method Development for Complex Materials written by . This book was released on 2015. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Wai-Yim Ching
Release : 2012-05-17
Genre : Science
Kind : eBook
Book Rating : 800/5 ( reviews)
Book Synopsis Electronic Structure Methods for Complex Materials by : Wai-Yim Ching
Download or read book Electronic Structure Methods for Complex Materials written by Wai-Yim Ching. This book was released on 2012-05-17. Available in PDF, EPUB and Kindle. Book excerpt: This book details the application of the OLCAO method for calculating the properties of solids from fundamental principles to a wide array of material systems. The method specializes in large and complex models and is able to compute a variety of useful properties including electronic, optical, and spectroscopic properties.
Author : P. Phariseau
Release : 2012-12-06
Genre : Science
Kind : eBook
Book Rating : 05X/5 ( reviews)
Book Synopsis The Electronic Structure of Complex Systems by : P. Phariseau
Download or read book The Electronic Structure of Complex Systems written by P. Phariseau. This book was released on 2012-12-06. Available in PDF, EPUB and Kindle. Book excerpt: We present here the transcripts of lectures and talks which were delivered at the NATO ADVANCED STUDY INSTITUTE "Electronic Structure of Complex Systems" held at the State University of Ghent, Belgium during the period July 12-23, 1982. The aim of these lectures was to highlight some of the current progress in our understanding of the electronic structure of com plex systems. A massive leap forward is obtained in bandstructure calculations with the advent of linear methods. The bandtheory also profitted tremendously from the recent developments in the density functional theories for the properties of the interacting electron gas in the presence of an external field of ions. The means of per forming fast bandstructure calculations and the confidence in the underlying potential functions have led in the past five years or so to a wealth of investigations into the electronic properties of elemental solids and compounds. The study of the trends of the electronic structure through families of materials provided invalu able insights for the prediction of new materials. The detailed study of the electronic structure of specific solids was not neglected and our present knowledge of d- and f-metals and metal hydrides was reviewed. For those systems we also investi gated the accuracy of the one electron potentials in fine detail and we complemented this with the study of small clusters of atoms where our calculations are amenable to comparison with the frontiers of quantum chemistry calculations.
Author : Natalia Chezhina
Release : 2019-04-01
Genre : Science
Kind : eBook
Book Rating : 029/5 ( reviews)
Book Synopsis Electronic Structure of Materials by : Natalia Chezhina
Download or read book Electronic Structure of Materials written by Natalia Chezhina. This book was released on 2019-04-01. Available in PDF, EPUB and Kindle. Book excerpt: This book is a short survey of magnetochemistry as a promising method for revealing the electronic structure of inorganic substances, particularly solid oxide materials. It is supported by five chapters that describe materials with various structures and applications, showing how the method of magnetic dilution with the aid of other physical methods (electron spin resonance, magnetization, Raman and Mössbauer spectroscopy, and electrical conductivity), accompanied by thorough structural and quantum mechanical studies, may be used for describing the states of atoms and interatomic interactions in multicomponent oxide systems. The book will serve as a guide for researchers in the field of various oxide materials, since it shows the roots for selecting the best structures and qualitative and quantitative compositions of oxide materials on the basis of the knowledge about their electronic structure. It is devoted to some of the most popular structures of multicomponent oxides among modern materials—perovskites and pyrochlores—giving a unified approach to their chemical structure.
Author : Guo-Cong Guo
Release : 2024-01-09
Genre : Science
Kind : eBook
Book Rating : 201/5 ( reviews)
Book Synopsis Electronic Structure Crystallography and Functional Motifs of Materials by : Guo-Cong Guo
Download or read book Electronic Structure Crystallography and Functional Motifs of Materials written by Guo-Cong Guo. This book was released on 2024-01-09. Available in PDF, EPUB and Kindle. Book excerpt: Electronic Structure Crystallography and Functional Motifs of Materials Detailed resource on the method of electronic structure crystallography for revealing the experimental electronic structure and structure-property relationships of functional materials Electronic Structure Crystallography and Functional Motifs of Materials describes electronic structure crystallography and functional motifs of materials, two of the most challenging topics to realize the rational design of high-performance functional materials, emphasizing the physical properties and structure-property relationships of functional materials using nonlinear optical materials as examples. The text clearly illustrates how to extract experimental electronic structure information and relevant physicochemical properties of materials based on the theories and methods in X-ray crystallography and quantum chemistry. Practical skills of charge density studies using experimental X-ray sources are also covered, which are particularly important for the future popularization and development of electron structure crystallography. This book also introduces the related theories and refinement techniques involved in using scattering methods (mainly X-ray single-crystal diffraction, as well as polarized neutron scattering and Compton scattering) to determine experimental electronic structures, including the experimental electron density, experimental electron wavefunction, and experimental electron density matrix of crystalline materials. Electronic Structure Crystallography and Functional Motifs of Materials includes information on: Basic framework and assumptions of the first-principle calculations, density matrix and density function, and Hartree-Fock (HF) and Kohn-Sham (KS) methods Analysis of topological atoms in molecules, chemical interaction analysis, coarse graining and energy partition of the density matrix, and restricted space partition Principles of electronic structure measurement, including thermal vibration analysis, scattering experiments, and refinement algorithm for experimental electronic structure Independent atom model, multipole model, X-ray constrained wavefunction model, and other electron density models Electronic Structure Crystallography and Functional Motifs of Materials is an ideal textbook or reference book for graduate students and researchers in chemistry, physics, and material sciences for studying the structures and properties of functional crystalline materials.
