Chapter 34. Band Structures
Published Online: 25 APR 2002
DOI: 10.1002/0471220655.ch34
Copyright © 2001 John Wiley & Sons, Inc.
Book Title
Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems
Additional Information
How to Cite
Young, D. C. (2002) Band Structures, in Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems, John Wiley & Sons, Inc., New York, USA. doi: 10.1002/0471220655.ch34
Publication History
- Published Online: 25 APR 2002
- Published Print: 21 FEB 2001
ISBN Information
Print ISBN: 9780471333685
Online ISBN: 9780471220657
- Summary
- Chapter
Keywords:
- band structure;
- k-space;
- band gap;
- LCAO;
- APW;
- KKR;
- OPW;
- pseudopotential;
- density of states;
- COOP
Summary
Chapter 34 is devoted to a discussion of band structure methods. Both the computation of band gaps and entire band structures are discussed. The equivalent of population analysis for band structure calculations is examined. Differences between band structure and molecular calculations are discussed.