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RESEARCH PRODUCT

Thermodynamic stability of stoichiometric BiFeO3 : hybrid DFT study

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description

The authors are greatly indebted to R. Dovesi, R. Orlando, R. Merkle, and J. Serra for many stimulating discussions. E. H. thanks also the Department of Physical Chemistry of the Max Planck Institute for Solid State Research for long-term hospitality and support. This study was partly supported by the EC GREEN-CC FP7 project 608524. E. H., E. A. K. and A. A. B. acknowledge also the Russian Science Foundation for provided financial support through funding under the project 14-43-00052 for the analysis of the experimental literature on complex perovskite formation enthalpies, and the program of National Research Nuclear University "MEPhI" on improving the scientific competitiveness (A. A. B). Calculations were performed at the High Performance Computer Center in Stuttgart (HLRS, project DEFTD 12939) and in National Research Nuclear University MEPhI, Moscow, Russia.