Ab Initio Study of the Crystalline Structure of HgS under Low and High Pressure
Abstract
:1. Introduction
2. Materials and Methods
3. Results and Discussion
3.1. Structural Properties
3.2. Elastic Properties
3.3. Dynamical Stability
4. Conclusions
Author Contributions
Funding
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Structure | Reference | a (Å) | C (Å) | B (GPa) | B0 (GPa) |
---|---|---|---|---|---|
α-HgS | This work | 4.28 | 9.71 | 63.96 | 3.73 |
Exp [28] | 4.15 | 9.50 | - | 4.00 | |
Cal [19] | 4.36 | 9.70 | 16.00 | 5.40 | |
Cal [19] | 4.29 | 9.69 | 22.50 | 4.80 | |
β-HgS | This work | 6.00 | 70.01 | 4.91 | |
Exp [27] | 5.85 | 68.60 | |||
Cal [15] | 5.97 | 65.40 | |||
Cal [14] | 6.04 | 59.08 | 4.69 | ||
Wurtzite | This work | 4.22 | 6.91 | 50.50 | 4.93 |
B1 | This work | 5.52 | 92.30 | 3.58 | |
Cal [14] | 5.59 | 98.90 | 4.65 | ||
Cal [15] | 5.49 | 86.30 | |||
B2 | This work | 3.45 | 53.80 | 5.00 | |
Cal [14] | 3.43 | 94.31 | 5.44 | ||
Cal [15] | 3.52 | 67.40 | 4.80 |
Structure | Reference | Pt (GPa) |
---|---|---|
α-HgS | Stat | 0 |
Dyn | 0 | |
Exp [28] | 0 | |
Cal [19] | 0 | |
β-HgS | Stat | 0.65 |
Dyn | 0 | |
Exp [28] | 0 | |
Cal-LDA [19] | 0.70 | |
Wurtzite | Stat | 0.70 |
Dyn | 0 | |
B1 | Stat | 6.07 |
Dyn | 21 | |
Exp [12,13] | 13, 20.57 | |
Cal-GGA [14,15,16,17] | 20, 19.9, 16.1, 26.75 | |
Cal-LDA [19] | 22.2 | |
B2 | Dyn | 190 |
Exp | - | |
Cal-GGA [14,30] | 28, 210 |
Ref. | C11 | C12 | C13 | C33 | C44 | E | G | ν | |
---|---|---|---|---|---|---|---|---|---|
This work | 82.50 | 71.10 | - | - | 18.20 | 32.70 | 11.40 | 0.42 | 138 |
[16] | 70.40 | 46.50 | - | - | 43.30 | 76.90 | 30.30 | 0.26 | - |
[32] | 61.80 | 44.90 | - | - | 25.20 | 44.10 | - | 0.33 | 213 |
This work | 86.70 | 37.80 | 27.60 | 93.80 | 16.80 | 59.50 | 23.40 | 0.27 | 196 |
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Aidouni, A.A.; Aissat, A.; Ould-Mohamed, M.; Benamar, M.E.A.; Dupont, S.; Vilcot, J.P. Ab Initio Study of the Crystalline Structure of HgS under Low and High Pressure. Crystals 2024, 14, 780. https://doi.org/10.3390/cryst14090780
Aidouni AA, Aissat A, Ould-Mohamed M, Benamar MEA, Dupont S, Vilcot JP. Ab Initio Study of the Crystalline Structure of HgS under Low and High Pressure. Crystals. 2024; 14(9):780. https://doi.org/10.3390/cryst14090780
Chicago/Turabian StyleAidouni, Ahmed Amine, Abdelkader Aissat, Mounir Ould-Mohamed, Mohamed El Amine Benamar, Samuel Dupont, and Jean Pierre Vilcot. 2024. "Ab Initio Study of the Crystalline Structure of HgS under Low and High Pressure" Crystals 14, no. 9: 780. https://doi.org/10.3390/cryst14090780