SPEAKER PROFILE |
 Dr. Giovanni Pizzi Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Fédérale de Lausanne Switzerland |
Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds
Abstract
Two-dimensional (2D) materials have emerged as promising candidates for next-generation electronic and optoelectronic applications. Yet, only a few dozen 2D materials have been successfully synthesized or exfoliated. In our recent work [1], we searched for novel 2D materials that can be easily exfoliated from their parent compounds. Starting from ~110,000 unique experimentally-known 3D compounds we identified, with high-throughput van-der-Waals DFT calculations, 1825 potentially-exfoliable compounds. This portfolio was further refined and used to compute vibrational, electronic, magnetic, and topological properties. For instance, we were able to identify 56 promising ferro- and antiferromagnetic systems.
Such high-throughput computational discovery projects rely on complex workflows that can be difficult to detail and reproduce. I will show how a framework like AiiDA [2], that we used to manage all simulations, solves this problem and enables seamless calculation automation and storage, while preserving full provenance and therefore guaranteeing reproducibility with no additional effort required. Moreover, all data (automatically stored by AiiDA) has been uploaded [3] to our open-science platform Materials Cloud [4]. In such a way, results can be disseminated seamlessly, with DOIs assigned to the datasets and with interactive browsing of the provenance, thus making it possible to understand, reproduce and reuse the results.
[1] N. Mounet, M. Gibertini, P. Schwaller, D. Campi, A. Merkys, A. Marrazzo, T. Sohier, I. E. Castelli, A. Cepellotti, G. Pizzi and N. Marzari, Nature Nanotechnology 13, 246 (2018).
[2] G. Pizzi, A. Cepellotti, R. Sabatini, N. Marzari, and B. Kozinsky, Comp. Mat. Sci. 111, 218-230 (2016); http://www.aiida.net/
[3] N. Mounet, M. Gibertini, P. Schwaller, D. Campi, A. Merkys, A. Marrazzo, T. Sohier, I. E. Castelli, A. Cepellotti, G. Pizzi and N. Marzari, Materials Cloud Archive (2018), doi: 10.24435/materialscloud:2017.0008/v2.
[4] http://www.materialscloud.org/
Such high-throughput computational discovery projects rely on complex workflows that can be difficult to detail and reproduce. I will show how a framework like AiiDA [2], that we used to manage all simulations, solves this problem and enables seamless calculation automation and storage, while preserving full provenance and therefore guaranteeing reproducibility with no additional effort required. Moreover, all data (automatically stored by AiiDA) has been uploaded [3] to our open-science platform Materials Cloud [4]. In such a way, results can be disseminated seamlessly, with DOIs assigned to the datasets and with interactive browsing of the provenance, thus making it possible to understand, reproduce and reuse the results.
[1] N. Mounet, M. Gibertini, P. Schwaller, D. Campi, A. Merkys, A. Marrazzo, T. Sohier, I. E. Castelli, A. Cepellotti, G. Pizzi and N. Marzari, Nature Nanotechnology 13, 246 (2018).
[2] G. Pizzi, A. Cepellotti, R. Sabatini, N. Marzari, and B. Kozinsky, Comp. Mat. Sci. 111, 218-230 (2016); http://www.aiida.net/
[3] N. Mounet, M. Gibertini, P. Schwaller, D. Campi, A. Merkys, A. Marrazzo, T. Sohier, I. E. Castelli, A. Cepellotti, G. Pizzi and N. Marzari, Materials Cloud Archive (2018), doi: 10.24435/materialscloud:2017.0008/v2.
[4] http://www.materialscloud.org/
Bio
Giovanni Pizzi graduated in Physics at Scuola Normale Superiore of Pisa, Italy, in 2012 and then moved as a post-doc researcher and now senior scientist in the THEOS group at EPFL (Switzerland). He coordinates the development efforts of the AiiDA and Materials Cloud platforms. Some of his current scientific research interests include: high-throughput computations and creation of material properties databases from ab initio simulations; Wannier functions (methods and applications); ferroelectric properties of functional oxides. He is co-author and developer of the AiiDA, seekpath and Wannier90 codes.