Dresden 2011 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 64: Focussed session: Theory and computation of electronic structure: new frontiers V (jointly with HL, DS)
O 64.3: Vortrag
Donnerstag, 17. März 2011, 12:00–12:15, TRE Phy
Global exploration of the energy landscape of solids on the ab initio level — •Klaus Doll1,2, Aniket Kulkarni1, Dejan Zagorac1, J. Christian Schön1, and Martin Jansen1 — 1Max Planck Institute for Solid State Research, D-70569 Stuttgart — 2Institut für Math. Phys., TU Braunschweig, D-38106 Braunschweig
In the first step of rational synthesis planning, one needs to identify targets, i.e. (meta)stable crystal structures [1]. Simulated annealing has been shown to be one possibility to explore the respective energy landscape [2]. Our approach consists of a global search for structure candidates based on (up to very recently) empirical potentials, and subsequently a high accuracy local optimization. In order to overcome the limitation of employing potentials, ab initio energies are now used in all the stages [3-7].
After LiF [4] and BN [5], GeF2 has been studied as an example of a system with stereochemically active lone pairs. Chain-like structures have been found. Further examples include CaC2 with newly predicted structures at zero pressure as well as at high pressure [6], and PbS [7].
[1] M. Jansen, Angew. Chem. Int. Ed. 41, 3746 (2002); [2] J. C. Schön and M. Jansen, Angew. Chem. Int. Ed. 35, 1286, (1996); [3] J. C. Schön, K. Doll, M. Jansen, Phys. Status Solidi (b) 247, 23 (2010); [4] K. Doll, J. C. Schön, M. Jansen, Phys. Chem. Chem. Phys. 9, 6128 (2007); [5] K. Doll, J. C. Schön, M. Jansen, Phys. Rev. B 78, 144110 (2008); [6] A. Kulkarni, K. Doll, J. C. Schön, M. Jansen, J. Phys. Chem. B 114, 15573 (2010); [7] D. Zagorac, K. Doll, J. C. Schön, M. Jansen, in preparation