Journal of Inorganic Materials, Volume. 34, Issue 8, 879(2019)
Figures & Tables(10)
2. Structure of an O vacancy in LuPO4 which in different charge states
3. Energy path way calculated with nudged elastic band method for oxygen vacancy with two positive charges
4. Energy path way calculated with nudged elastic band method for oxygen vacancy with one positive charges. Peak located at ~2.4 eV
7. Partial density of states for p orbital of the O(4) atom under different structures
8. Partial density of states for s orbital of the s(2) atom under different structures
9. Partial density of states for p orbital of the P(2) atom under different structures
Table 1. Calculated structural parameters for the neutral and charged oxygen vacancy (nm)
View tableView in ArticleTable 1. Calculated structural parameters for the neutral and charged oxygen vacancy (nm)
Bond Perfect 0(Neutral state) +1(Charged state) +2(Charged state) P(1)-O(1) 0.1552 0.1557 0.1559 0.1525 P(1)-O(2) 0.1552 0.1547 0.1546 0.1518 P(1)-O(3) 0.1552 0.1557 0.1559 0.1525 P(1)-O(4) 0.1552 0.1547 0.1548 0.1625 P(1)-P(2) 0.3740 0.3948 0.3737 0.2907 P(2)-O(5) 0.1552 0.1618 0.1552 0.1520 P(2)-O(6) 0.1552 0.1606 0.1539 0.1518 P(2)-O(7) 0.1552 0.1606 0.1539 0.1518 P(2)-O(4) 0.3322 0.3497 0.3244 0.1684
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Jin LI, Ting-Yu LIU, Shu-An YAO, Ming-Xue FU, Xiao-Xiao LU.
Paper Information
Category: RESEARCH PAPER
Received: Sep. 12, 2018
Accepted: --
Published Online: Sep. 26, 2021
The Author Email: LIU Ting-Yu (Liutyyxj@163.com)
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