Ge - P-3m1¶

1. Structure Summary¶

Last Updated	2022-12-09
Crystal Prototype	A
Crystal System	Hexagonal
Lattice Constant a (Å)	3.997
Lattice Constant b (Å)	3.997
Space Group	P-3m1
Formation Energy (eV/f.u.)	0.6769

2. Mechanical Properties (PBE)¶

2.1 Stiffness Tensors¶

C_ij (N/m)	xx	yy	zz
xx	52.430	16.748	0.000
yy	16.748	52.430	0.000
zz	0.000	0.000	17.841

2.2 Compliance Tensors¶

S_ij (m/N)	xx	yy	zz
xx	0.021240	-0.006785	0.000000
yy	-0.006785	0.021240	0.000000
zz	0.000000	0.000000	0.056051

2.3 Orientation-Dependent Mechanical Properties¶

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal¶

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	47.080	47.080	1.000
Shear Modulus (N/m)	17.841	17.841	1.000
Poisson’s Ratio	0.319	0.319	1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal¶

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	34.589	34.589	1.000
Shear Modulus (N/m)	17.841	17.841	1.000

3. Fundmental Electronic Properties¶

Band Character	Direct
Band Gap (PBE, eV)	0.0000
Band Gap (HSE, eV)	0.0000
Ionization Energy (HSE, eV)	-4.545
Electron Affinity (HSE, eV)	-4.545
Location of Valence Band Maximum	[0.333333, 0.333333]
Location of Conduction Band Minimum	[0.333333, 0.333333]

3.1 Global Band Structure (PBE)¶

3.2 Band Structure and Density of States (PBE)¶

3.3 Projected 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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