Calculated Electronic Properties of Metals

Calculated Electronic Properties of Metals

1st Edition - January 1, 1978

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  • Authors: V. L. Moruzzi, J. F. Janak, A. R. Williams
  • eBook ISBN: 9781483152080

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Calculated Electronic Properties of Metals covers the significant advances in understanding of condensed systems containing many atoms. This book is divided into five chapters that specifically present electronic property calculations based on three fundamental approximations, namely, the local density treatment of electronic exchange and correlation, the "muffin-tin" approximation, and the neglect of relativistic effects. These approximations limit the range of systems for which these calculations can be expected to be accurate to metals comprised of atoms possessing fewer that approximately 50 protons. A chapter focuses on the calculation of electron and state densities of numerous metals. The concluding chapter describes the results of spin-polarized energy-band calculations for iron, cobalt, and nickel. This book will prove useful to chemists, researchers, and students.

Table of Contents

  • Preface

    Chapter I Introduction

    1. Treatment of Exchange and Correlation

    2. Density Functional Theory

    Chapter II Calculations

    1. Self-consistent Solid Calculations

    2. Free Atom Calculation

    3. Total Energy

    4. Density of States

    5. Susceptibility Enhancement

    Chapter III Trends

    Chapter IV Electron and State Densities

    1. Hydrogen

    2. Lithium

    3. Beryllium

    4. Sodium

    5. Magnesium

    6. Aluminum

    7. Potassium

    8. Calcium

    9. Scandium

    10. Titanium

    11. Vanadium

    12. Chromium

    13. Manganese

    14. Iron

    15. Cobalt

    16. Nickel

    17. Copper

    18. Zinc

    19. Gallium

    20. Rubidium

    21. Strontium

    22. Yttrium

    23. Zirconium

    24. Niobium

    25. Molybdenum

    26. Technetium

    27. Ruthenium

    28. Rhodium

    29. Palladium

    30. Silver

    31. Cadmium

    32. Indium

    Chapter V Effects of Spin Polarization

    1. Spin-polarized Calculations

    2. General Description of Results and Trends

    3. Detailed Calculations





Product details

  • No. of pages: 196
  • Language: English
  • Copyright: © Pergamon 1978
  • Published: January 1, 1978
  • Imprint: Pergamon
  • eBook ISBN: 9781483152080

About the Authors

V. L. Moruzzi

J. F. Janak

A. R. Williams

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