Surface Structure and Electronic Properties of Lu3Al5O12
Abstract
:1. Introduction
2. Computational Methods
3. Results and Discussion
4. Conclusions
Author Contributions
Funding
Conflicts of Interest
References
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Coordination | Length | ||
---|---|---|---|
Lu-O | S1 | 6 | |
S2 | 7 | ||
bulk | 8 | ||
Al-O | S1 | 5 | |
S2 | 4/5 | ||
bulk | 4/6 |
Bulk O | S1 O | S2 O | |
---|---|---|---|
Coordination | 2Lu + 2Al | 2Lu + 1Al | 2Lu + 1Al |
Lu-O | 2.33 | 2.16 | 1.90 |
Al-O | 1.84 | 2.26 | 1.87 |
Bader charge | −1.5 | −1.2 |
Coordination | Length | ||
---|---|---|---|
LuAl-O | Bulk | 6 | 2.14 |
S1 | 5 | 2.17 | |
S2 | 5 | 2.15 | |
Al-O | Bulk | 6 | 2.05 |
S1 | 5 | 1.90 | |
S2 | 6 | 2.01 |
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Guo, W.; Jiang, B.; Zhu, J.; Zhang, L. Surface Structure and Electronic Properties of Lu3Al5O12. Crystals 2021, 11, 1433. https://doi.org/10.3390/cryst11111433
Guo W, Jiang B, Zhu J, Zhang L. Surface Structure and Electronic Properties of Lu3Al5O12. Crystals. 2021; 11(11):1433. https://doi.org/10.3390/cryst11111433
Chicago/Turabian StyleGuo, Weian, Benxue Jiang, Jiajie Zhu, and Long Zhang. 2021. "Surface Structure and Electronic Properties of Lu3Al5O12" Crystals 11, no. 11: 1433. https://doi.org/10.3390/cryst11111433