Predicting the properties of NiO with density functional theory: Impact of exchange and correlation approximations and validation of the r2SCAN functional
Transition metal oxide materials are of great utility, with a diversity of topical applications ranging from catalysis to electronic devices. Because of their widespread importance in materials science, there is increasing interest in developing computational tools capable of reliable prediction of...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2023-06-01
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| Series: | APL Materials |
| Online Access: | http://dx.doi.org/10.1063/5.0146967 |