SmBr3 - Pmmn¶
1. Structure Summary¶
Last Updated |
2022-12-09 |
Crystal Prototype |
AB3 |
Crystal System |
Rectangular |
Lattice Constant a (Å) |
3.902 |
Lattice Constant b (Å) |
9.429 |
Space Group |
Pmmn |
Formation Energy (eV/f.u.) |
-7.1017 |
2. Mechanical Properties (PBE)¶
2.1 Stiffness Tensors¶
Cij (N/m) |
xx |
yy |
zz |
xx |
42.633 |
13.975 |
0.000 |
yy |
13.975 |
33.446 |
0.000 |
zz |
0.000 |
0.000 |
12.277 |
2.2 Compliance Tensors¶
Sij (m/N) |
xx |
yy |
zz |
xx |
0.027179 |
-0.011356 |
0.000000 |
yy |
-0.011356 |
0.034644 |
0.000000 |
zz |
0.000000 |
0.000000 |
0.081453 |
2.3 Orientation-Dependent Mechanical Properties¶
2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal¶
Mechanical Properties |
Min |
Max |
Anisotropy |
Young’s Modulus (N/m) |
28.865 |
36.794 |
1.275 |
Shear Modulus (N/m) |
11.829 |
12.277 |
1.038 |
Poisson’s Ratio |
0.328 |
0.418 |
1.275 |
2.5 Anisotropic Mechanical Properties Of 2D Polycrystal¶
Mechanical Properties |
Min |
Max |
Anisotropy |
Young’s Modulus (N/m) |
26.007 |
25.569 |
1.275 |
Shear Modulus (N/m) |
12.155 |
12.049 |
1.038 |
3. Fundmental Electronic Properties¶
Band Character |
Direct |
Band Gap (PBE, eV) |
2.8512 |
Band Gap (HSE, eV) |
3.9835 |
Ionization Energy (HSE, eV) |
-7.649 |
Electron Affinity (HSE, eV) |
-3.774 |
Effective Mass of Electron Max. (m0) |
1.080 |
Effective Mass of Electron Min. (m0) |
0.730 |
Effective Mass of Hole Max. (m0) |
45.130 |
Effective Mass of Hole Min. (m0) |
-0.629 |
Location of Valence Band Maximum |
[0.083333, 0.083333] |
Location of Conduction Band Minimum |
[0.083333, 0.083333] |
3.1 Global Band Structure (PBE)¶
3.2 Band Structure and Density of States (PBE)¶
3.4 Orientation-Dependent effective Masses (PBE)¶
4. Optical Spectrums (HSE)¶
5. Phonon Spectrum and Density of States (PBE)¶
References¶
Note
For more details of this database, please refer to the following reference.
[1] V. Wang, G. Tang, Y.-C. Liu, R.-T. Wang, H. Mizuseki, Y. Kawazeo, J. Nara, W.-T. Geng, High-Throughput Computational Screening of Two-Dimensional Semiconductors, Journal of Physical Chemistry Letters 13, 11581 (2022).
License¶
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