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Regensburg 2013 – scientific programme

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O: Fachverband Oberflächenphysik

O 5: Focussed Session: Frontiers of Electronic Structure Theory I (jointly with HL and TT)

O 5.2: Talk

Monday, March 11, 2013, 11:00–11:15, H36

Fast screening of perovskites’ phase stability using AIDA, a materials’ informatics platform for materials design and discovery — •Giovanni Pizzi1, Andrea Cepellotti1, Boris Kozinsky2, Marco Fornari3, and Nicola Marzari11Theory and Simulation of Materials, EPFL (CH) — 2Robert Bosch LCC Research and Technology Center, Cambridge (USA) — 3Dept. of Physics, Central Michigan University (USA)

Many perovskite systems display a high-temperature cubic phase with zero net polarization, whose microscopic nature is still debated. We perform a systematic study of this phase for representative ABO3 perovskites, showing that there is not a unique microscopic model for it. Some systems are consistent with a displacive or an order/disorder model; others can sustain a stable displacement pattern of B-site cations in supercells, preserving zero net polarization. In such high-throughput searches, a key challenge is the need of a “materials’ informatics” infrastructure to automatically prepare, execute and monitor workflows of calculations for large classes of materials, and then retrieve, store and analyze the results. To this aim, we are developing an open-source platform for high–throughput (AIDA–“Automated Infrastructure and Database for Ab-initio design”). Using AIDA free-energy workflows, we studied the phase stability of BaTiO3, evaluating the critical temperatures between the cubic, tetragonal, orthorhombic, and rhombohedral phases.

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