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Logo: ZFM – Zentrum für Festkörperchemie und Neue Materialien
Logo Leibniz Universität Hannover
Logo: ZFM – Zentrum für Festkörperchemie und Neue Materialien
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Density Functional Theory Studies on Solids and Surfaces

The main task of a theoretician is the development of theoretical concepts and their implementation into a high-performance computer-code, followed by applications to relevant problems for solids and surfaces. I’ll illustrate with various examples how we systematically improve our WIEN2k-code (iterative diagonalization) [1], develop new DFT functionals [2] (the TB-mBJ potential is able to predict band gaps in semiconductors with high accuracy at low cost) and implement new modules like the first all-electron calculation of NMR chemical shifts in solids [3]. As an example of a large scale application I’ll address the surface reconstruction of magnetite (Fe3O4), where a new “sub-surface cation vacancy model” [4] could solve a long standing puzzle of the 100% site-selectivity of Au adsorption on this surface.

[1]: P. Blaha et al.: WIEN2k, An Augmented Plane Wave + Local Orbitals Program For Calculating Crystal Properties (Karlheinz Schwarz, TU Wien, Austria, 2001).

[2]: F. Tran and P. Blaha, PRL 2009102, 226401. (Link zum Artikel)

[3]: R. Laskowski and P. Blaha, PRB 201285, 035132. (Link zum Artikel)

[4]: R. Bliem et al., Science 2014346, 1215. (Link zum Artikel)