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Performance of DFT+U method for prediction of structural and thermodynamic parameters of monazite‐type ceramics |
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| Authors: | Ariadna Blanca Romero Piotr M Kowalski George Beridze Hartmut Schlenz Dirk Bosbach |
| Affiliation: | 1. Institute of Energy and Climate Research, Nuclear Waste Management and Reactor Safety, Forschungszentrum Jülich, Wilhelm‐Johnen‐Strasse, Jülich, Germany;2. JARA High‐Performance Computing, Aachen, Germany |
| Abstract: | |
| Keywords: | ab initio calculations density functional calculations computational chemistry lanthanides solid‐state reactions |
