Density Functional Theory Calculations for Phase Change Materials


In this chapter the fundamentals of Density Functional Theory (DFT) are introduced. After presenting the Hohenberg-Kohn theorem, the most common concepts and approximations in DFT-calculations, namely the Kohn-Sham equations and the Local Density Approximation (LDA), are summarized. They allow mapping the many-body problem on a single particle system which ultimately enables numerical calculations of the electronic ground state of a solid.

Furthermore, applications of DFT in the field of phase change materials are presented. DFT proves to be a powerful tool to reveal structural properties of the crystalline, liquid and amorphous phases as well as to explain the nature of the electronic ground state and bonding properties.


Density Functional Theory Density Functional Theory Calculation Local Density Approximation Phase Change Material Electronic Ground State 
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Copyright information

© Springer Science+Business Media, LLC 2009

Authors and Affiliations

  1. 1.Laboratoire des Solides Irradies, Ecole PolytechniquePalaiseauFrance

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