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Hartree-Fock-Slater Method for Materials Science

The DV-X Alpha Method for Design and Characterization of Materials

  • Book
  • © 2006

Overview

Editors:
  1. Hirohiko Adachi

    1. Center of Fundamental Chemistry, Kyoto University, Kyoto, Japan

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    You can also search for this editor in PubMed   Google Scholar

  2. Takeshi Mukoyama

    1. Kansai Gaidai University, Osaka, Japan

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    You can also search for this editor in PubMed   Google Scholar

  3. Jun Kawai

    1. Dept. of Materials Science and Engineering, Kyoto University, Kyoto, Japan

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    You can also search for this editor in PubMed   Google Scholar

  • Basic book on Hartree-Fock-Slater Method
  • Most comprehensive presentation of its applications in Materials Science

Part of the book series: Springer Series in Materials Science (SSMATERIALS, volume 84)

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Table of contents (10 chapters)

  1. Front Matter

    Pages I-XVI
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  2. Fundamental

    1. Front Matter

      Pages 1-1
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    2. DV-Xα Method and Molecular Structure

      • Hirohiko Adachi
      Pages 3-20

  3. Materials Science

    1. Front Matter

      Pages 21-21
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    2. Alloy Design Based on the DV-Xα Cluster Method

      • Masahiko Morinaga, Yoshinori Murata, Hiroshi Yukawa
      Pages 23-48

    3. Chemical Bonding Around Lattice Imperfections in 3d-Transition Metal Compounds

      • Masataka Mizuno
      Pages 49-84

    4. Ceramics

      • T. Kamiya, N. Ohashi, J. Tanaka
      Pages 85-120

    5. Magnetic Properties

      • Kimichika Fukushima
      Pages 121-127

    6. Optical Materials

      • Kazuyoshi Ogasawara, Hirohiko Adachi
      Pages 129-145

    7. Heavy Elements

      • Tomohiko Ishii, Masahiro Yamashita, Rika Sekine, Toshiaki Enoki
      Pages 147-160

  4. Spectroscopy

    1. Front Matter

      Pages 161-161
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    2. Radiative Transitions

      • Takeshi Mukoyama
      Pages 163-188

    3. Response to the Creation of a Core Hole in Transition-Metal Compounds

      • Jun Kawai
      Pages 189-207

    4. Determining Electronic Structure from Auger Spectra in the Cluster Approximation

      • László Kövér
      Pages 209-236

  5. Back Matter

    Pages 237-240
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Keywords

About this book

Molecular-orbital calculations for materials design such as alloys, ceramics, and coordination compounds are now possible for experimentalists. Molecuar-orbital calculations for the interpretation of chemical effect of spectra are also possible for experimentalists. The most suitable molecular-orbital calculation method for these purpose is the DV-Xa method, which is robust in such a way that the calculation converges to a result even if the structure of the molecule or solid is impossible in the pressure and temperature ranges on earth. This book specially addresses the methods to design novel materials and to predict the spectralline shape of unknown materials using the DV-Xa molecular-orbital method, but is also useful for those who want to calculate electronic structures of materials using any kind of method.

Editors and Affiliations

  • Center of Fundamental Chemistry, Kyoto University, Kyoto, Japan

    Hirohiko Adachi

  • Kansai Gaidai University, Osaka, Japan

    Takeshi Mukoyama

  • Dept. of Materials Science and Engineering, Kyoto University, Kyoto, Japan

    Jun Kawai

Bibliographic Information

  • Book Title: Hartree-Fock-Slater Method for Materials Science

  • Book Subtitle: The DV-X Alpha Method for Design and Characterization of Materials

  • Editors: Hirohiko Adachi, Takeshi Mukoyama, Jun Kawai

  • Series Title: Springer Series in Materials Science

  • DOI: https://doi.org/10.1007/3-540-31297-8

  • Publisher: Springer Berlin, Heidelberg

  • eBook Packages: Physics and Astronomy, Physics and Astronomy (R0)

  • Copyright Information: Springer-Verlag Berlin Heidelberg 2006

  • Hardcover ISBN: 978-3-540-24508-7Published: 08 December 2005

  • Softcover ISBN: 978-3-642-06384-8Published: 12 February 2010

  • eBook ISBN: 978-3-540-31297-0Published: 08 March 2006

  • Series ISSN: 0933-033X

  • Series E-ISSN: 2196-2812

  • Edition Number: 1

  • Number of Pages: XVI, 240

  • Number of Illustrations: 130 b/w illustrations

  • Topics: Condensed Matter Physics, Materials Science, general, Engineering, general

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