Calculated Electronic Properties of Metals - 1st Edition - ISBN: 9780080227054, 9781483152080

Calculated Electronic Properties of Metals

1st Edition

Authors: V. L. Moruzzi J. F. Janak A. R. Williams
eBook ISBN: 9781483152080
Imprint: Pergamon
Published Date: 1st January 1978
Page Count: 196
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Description

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

Iron

Cobalt

Nickel

References

Details

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

About the Author

V. L. Moruzzi

J. F. Janak

A. R. Williams