Pressure Tuned Structural, Electronic and Elastic Properties of U3Si2C2: A First Principles Study
Abstract
:1. Introduction
2. Methodology
3. Results and Discussions
3.1. Ground State Structural Parameters
3.2. Stability of Ground State Structure
3.3. Properties under High Pressure
3.3.1. Structural Parameters and Electronic Behaviors
3.3.2. Thermal and Mechanical Properties
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
References
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U3Si2C2 | a (Å) | c (Å) | V (Å3) | |
---|---|---|---|---|
Exp. [30] | 3.5735 | 18.882 | 241.12 | |
GGA + U (U = 4 eV) [31] | 3.672 | 17.60 | 237.5 | |
PAW-GGA | 3.645 | 16.790 | 222.24 | |
GGA + U | U = 1 eV | 3.634 | 17.372 | 229.43 |
U = 2 eV | 3.628 | 17.664 | 232.55 | |
U = 3 eV | 3.639 | 17.900 | 237.04 | |
U = 3.5 eV | 3.651 | 18.052 | 240.58 | |
U = 4 eV | 3.705 | 17.903 | 245.75 |
Compound | C11 | C12 | C13 | C33 | C44 | C66 |
---|---|---|---|---|---|---|
U3Si2C2 | 212.268 | 130.170 | 61.994 | 188.622 | 63.394 | 108.233 |
Pressure (GPa) | E (GPa) | B (GPa) | G (GPa) | ν |
---|---|---|---|---|
0 | 170.895 | 122.622 | 67.402 | 0.268 |
8 | 208.740 | 157.157 | 81.626 | 0.279 |
12 | 197.671 | 141.395 | 78.008 | 0.267 |
20 | 210.763 | 162.239 | 82.106 | 0.283 |
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Bu, M.; Guo, Y.; Shi, D.; Liu, Z.; Song, J.; Li, Y.; Wu, E.; Chen, X.; Qin, Y.; Yang, Y.; et al. Pressure Tuned Structural, Electronic and Elastic Properties of U3Si2C2: A First Principles Study. Crystals 2021, 11, 1420. https://doi.org/10.3390/cryst11111420
Bu M, Guo Y, Shi D, Liu Z, Song J, Li Y, Wu E, Chen X, Qin Y, Yang Y, et al. Pressure Tuned Structural, Electronic and Elastic Properties of U3Si2C2: A First Principles Study. Crystals. 2021; 11(11):1420. https://doi.org/10.3390/cryst11111420
Chicago/Turabian StyleBu, Moran, Yaolin Guo, Diwei Shi, Zhen Liu, Jiexi Song, Yifan Li, Erxiao Wu, Xinyu Chen, Yanqing Qin, Yang Yang, and et al. 2021. "Pressure Tuned Structural, Electronic and Elastic Properties of U3Si2C2: A First Principles Study" Crystals 11, no. 11: 1420. https://doi.org/10.3390/cryst11111420