Computational Prediction of New Series of Topological Ternary Compounds LaXS (X = Si, Ge, Sn) from First-Principles
Abstract
:1. Introduction
2. Computational Method
3. Results and Discussion
3.1. Crystal Structure
3.2. Volume Optimization
3.3. Formation Energy
3.4. Elastic Properties
3.5. Band Structure and DOS Properties
4. Conclusions
Author Contributions
Funding
Conflicts of Interest
References
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a (Å) | c (Å) | E (eV/atom) | |
---|---|---|---|
LaSiS | 3.7854 | 9.9782 | −1.1898 |
LaGeS | 3.8581 | 9.9772 | −1.2830 |
LaSnS | 4.0546 | 10.1559 | −1.2089 |
B | G | E | ||||||||
---|---|---|---|---|---|---|---|---|---|---|
LaSiS | 139.9 | 31.4 | 39.8 | 32.8 | 21.8 | 23.9 | 45.44 | 21.85 | 56.50 | 0.29 |
LaGeS | 134.1 | 57.0 | 39.7 | 47.1 | 14.7 | 52.3 | 55.82 | 24.20 | 63.42 | 0.31 |
LaSnS | 112.3 | 78.2 | 21.4 | 63.8 | 1.0 | 90.7 | 53.65 | 16.00 | 43.65 | 0.36 |
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Howard, J.; Steier, J.; Haldolaarachchige, N.; Hettiarachchilage, K. Computational Prediction of New Series of Topological Ternary Compounds LaXS (X = Si, Ge, Sn) from First-Principles. J 2021, 4, 577-588. https://doi.org/10.3390/j4040042
Howard J, Steier J, Haldolaarachchige N, Hettiarachchilage K. Computational Prediction of New Series of Topological Ternary Compounds LaXS (X = Si, Ge, Sn) from First-Principles. J. 2021; 4(4):577-588. https://doi.org/10.3390/j4040042
Chicago/Turabian StyleHoward, Jack, Joshua Steier, Neel Haldolaarachchige, and Kalani Hettiarachchilage. 2021. "Computational Prediction of New Series of Topological Ternary Compounds LaXS (X = Si, Ge, Sn) from First-Principles" J 4, no. 4: 577-588. https://doi.org/10.3390/j4040042