@article {1074, title = {New tolerance factor to predict the stability of perovskite oxides and halides}, journal = {Science Advances}, volume = {5}, year = {2019}, note = {

Copyright {\textcopyright} 2019 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works. Distributed under a Creative Commons Attribution License 4.0 (CC BY).. This is an open-access article distributed under the terms of the Creative Commons Attribution license, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

}, month = {02/2019}, pages = {eaav0693}, abstract = {

Published on February 1st, 2019. Predicting the stability of the perovskite structure remains a long-standing challenge for the discovery of new functional materials for many applications including photovoltaics and electrocatalysts. We developed an accurate, physically interpretable, and one-dimensional tolerance factor, τ, that correctly predicts 92\% of compounds as perovskite or nonperovskite for an experimental dataset of 576 ABX3 materials (X = O2-, F-, Cl-, Br-, I-) using a novel data analytics approach based on SISSO (sure independence screening and sparsifying operator). τ is shown to generalize outside the training set for 1034 experimentally realized single and double perovskites (91\% accuracy) and is applied to identify 23,314 new double perovskites (A2BB'X6) ranked by their probability of being stable as perovskite. This work guides experimentalists and theorists toward which perovskites are most likely to be successfully synthesized and demonstrates an approach to descriptor identification that can be extended to arbitrary applications beyond perovskite stability predictions. Simple and interpretable data-driven descriptor accurately predicts the synthesizability of single and double perovskites.

}, issn = {2375-2548}, doi = {10.1126/sciadv.aav0693}, url = {https://advances.sciencemag.org/content/5/2/eaav0693}, author = {Christopher J. Bartel and Christopher Sutton and Bryan R. Goldsmith and Runhai Ouyang and Charles B. Musgrave and Luca M. Ghiringhelli and Matthias Scheffler} } @article {1078, title = {The role of decomposition reactions in assessing first-principles predictions of solid stability}, journal = {npj Computational Materials}, volume = {5}, year = {2019}, pages = {4}, abstract = {

Published on January 4th, 2019. The performance of density functional theory approximations for predicting materials thermodynamics is typically assessed by comparing calculated and experimentally determined enthalpies of formation from elemental phases, ΔHf. However, a compound competes thermodynamically with both other compounds and their constituent elemental forms, and thus, the enthalpies of the decomposition reactions to these competing phases, ΔHd, determine thermodynamic stability. We evaluated the phase diagrams for 56,791 compounds to classify decomposition reactions into three types: 1. those that produce elemental phases, 2. those that produce compounds, and 3. those that produce both. This analysis shows that the decomposition into elemental forms is rarely the competing reaction that determines compound stability and that approximately two-thirds of decomposition reactions involve no elemental phases. Using experimentally reported formation enthalpies for 1012 solid compounds, we assess the accuracy of the generalized gradient approximation (GGA) (PBE) and meta-GGA (SCAN) density functionals for predicting compound stability. For 646 decomposition reactions that are not trivially the formation reaction, PBE (mean absolute difference between theory and experiment (MAD)\ =\ 70\ meV/atom) and SCAN (MAD\ =\ 59\ meV/atom) perform similarly, and commonly employed correction schemes using fitted elemental reference energies make only a negligible improvement (~2 meV/atom). Furthermore, for 231 reactions involving only compounds (Type 2), the agreement between SCAN, PBE, and experiment is within ~35\ meV/atom and is thus comparable to the magnitude of experimental uncertainty.

}, issn = {2057-3960}, doi = {10.1038/s41524-018-0143-2}, url = {https://www.nature.com/articles/s41524-018-0143-2}, author = {Christopher J. Bartel and Alan W. Weimer and Stephan Lany and Charles B. Musgrave and Aaron M. Holder} } @article {1076, title = {Physical descriptor for the Gibbs energy of inorganic crystalline solids and temperature-dependent materials chemistry}, journal = {Nature Communications}, volume = {9}, year = {2018}, month = {10/2018}, pages = {4168}, issn = {2041-1723}, doi = {10.1038/s41467-018-06682-4}, url = {https://www.nature.com/articles/s41467-018-06682-4}, author = {Christopher J. Bartel and Samantha L. Millican and Ann M. Deml and John R. Rumptz and William Tumas and Alan W. Weimer and Stephan Lany and Vladan Stevanovi{\'c} and Charles B. Musgrave and Aaron M. Holder} }