@article {1094, title = {BCM polytype structures from DFT - Data and Resources}, year = {2019}, publisher = {EMN-H2AWSM (Energy Materials Network HydroGEN)}, abstract = {

This dataset contains structure files and results of density functional theory (DFT) calculations for the 12R (ground state) and 10H (metastable at ambient temperature) polytypes of BaCe0.25Mn0.75O3 (BCM). Starting from the experimentally determined average crystal structures, the structures were generated by sampling of the magnetic (12R and 10H) and atomic (10H) configurations based on DFT energies.

}, url = {https://www.osti.gov/servlets/purl/1532370/}, author = {Stephan Lany} } @article {1095, title = {Computational design of oxides and nitrides in the presence of defects and disorder}, year = {2019}, abstract = {

Published on August 29th, 2019.

}, author = {Stephan Lany} } @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 {1040, title = {Communication: The electronic entropy of charged defect formation and its impact on thermochemical redox cycles}, journal = {The Journal of Chemical Physics}, volume = {148}, year = {2018}, note = {{\textquoteright}doi: 10.1021/acsenergylett.0c01132\n - I.Am.Hydrogen{\textquoteright} {\textquoteright}\n - jyoungstrom{\textquoteright} {\textquoteright}Jason thinks this is great.\n~\n - jyoungstrom{\textquoteright} {\textquoteright}\n - estechel{\textquoteright} }, pages = {071101}, abstract = {Published on February 16th, 2018. The ideal material for solar thermochemical water splitting, which has yet to be discovered, must satisfy stringent conditions for the free energy of reduction, including, in particular, a sufficiently large positive contribution from the solid-state entropy. By inverting the commonly used relationship between defect formation energy and defect concentration, it is shown here that charged defect formation causes a large electronic entropy contribution manifesting itself as the temperature dependence of the Fermi level. This result is a general feature of charged defect formation and motivates new materials design principles for solar thermochemical hydrogen production.}, issn = {0021-9606}, doi = {10.1063/1.5022176}, url = {http://aip.scitation.org/doi/10.1063/1.5022176}, author = {Stephan Lany} } @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} }