A Density Functional Theory Study on the Effect of Lattice Impurities on the Electronic Structures and Reactivity of Fluorite
Fluorite (CaF2), a halogen elemental mineral, always co-exists with other minerals. The Ca element in fluorite is often replaced by rare earth elements (REEs), such as cerium (Ce) and yttrium (Y). In this work, the electronic structures of fluorite crystals containing REE (Ce, Th, U, and Y) impuriti...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2017-09-01
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| Series: | Minerals |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2075-163X/7/9/160 |