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Electronic Structure of Solids and Surfaces with WIEN2k

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Practical Aspects of Computational Chemistry I

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Abstract

Density functional theory (DFT) in various modifications provides the basis for studying the electronic structure of solids and surfaces by means of our WIEN2k code, which is based on the augmented plane wave (APW) method. Several properties, which can be obtained with this code, are summarized and the application of the code is illustrated with four selected examples focusing on very different aspects from electron-structure relations, complex surfaces or disordered layer compounds to the dependence of the equilibrium lattice constants on the DFT functionals.

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Acknowledgements

The authors express their thanks to the many people who have contributed to the development of the WIEN2k code. Special thanks go to Robert Laskowski for providing us Fig. 7.2 and Evgeniya Kabliman for Fig. 7.4.

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Authors and Affiliations

  1. Institute of Materials Chemistry, Vienna University of Technology, Getreidemarkt 9/165-TC, A-1060, Vienna, Austria

    Karlheinz Schwarz & Peter Blaha

Authors
  1. Karlheinz Schwarz
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  2. Peter Blaha
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Corresponding author

Correspondence to Karlheinz Schwarz .

Editor information

Editors and Affiliations

  1. Department of Chemistry, Jackson State University, 17910, P.O. Box 17910, 1400 Lynch St., Jackson, 39217, Mississippi, USA

    Jerzy Leszczynski

  2. Dept. Chemistry, Jackson State University, J. R. Lynch St. 1325, Jackson, 39217, Mississippi, USA

    Manoj K. K. Shukla

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Schwarz, K., Blaha, P. (2011). Electronic Structure of Solids and Surfaces with WIEN2k. In: Leszczynski, J., Shukla, M.K. (eds) Practical Aspects of Computational Chemistry I. Springer, Dordrecht. https://doi.org/10.1007/978-94-007-0919-5_7

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