A comparative investigation on the fundamental physical properties of UX2 (X = O, N, C, Si and S) solid nuclear fuel materials: A DFT + U study
This study investigates and compares the physical properties of various UX2 (X = O, N, C, Si and S) nuclear fuels using a combination of Density Functional Theory (DFT) and Hubbard U correction parameter (U) to accurately model the electronic structure and account for strong correlation effects amon...
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Format: | Article |
Language: | English |
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Elsevier
2023-12-01
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Series: | Chemical Physics Impact |
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Online Access: | http://www.sciencedirect.com/science/article/pii/S2667022423001494 |