GeO2 - P-3m1

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Hexagonal

Lattice Constant a (Å)

2.910

Lattice Constant b (Å)

2.910

Space Group

P-3m1

Formation Energy (eV/f.u.)

-4.5021

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

164.576

47.080

0.000

yy

47.080

164.576

0.000

zz

0.000

0.000

58.748

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.006618

-0.001893

0.000000

yy

-0.001893

0.006618

0.000000

zz

0.000000

0.000000

0.017022

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-GeO2_P-3m1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

151.108

151.108

1.000

Shear Modulus (N/m)

58.748

58.748

1.000

Poisson’s Ratio

0.286

0.286

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

105.828

105.828

1.000

Shear Modulus (N/m)

58.748

58.748

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

3.5625

Band Gap (HSE, eV)

5.3540

Ionization Energy (HSE, eV)

-10.069

Electron Affinity (HSE, eV)

-4.715

Effective Mass of Electron Max. (m0)

4.635

Effective Mass of Electron Min. (m0)

0.640

Effective Mass of Hole Max. (m0)

0.528

Effective Mass of Hole Min. (m0)

0.517

Location of Valence Band Maximum

[-0.200000, -0.200000]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-GeO2_P-3m1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-GeO2_P-3m1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Ge-GeO2_P-3m1.png ../_images/BAND_PDOS_O-GeO2_P-3m1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-GeO2_P-3m1.png

4. Optical Spectrums (HSE)

../_images/Optical-GeO2_P-3m1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-GeO2_P-3m1.png

References

Note

For more details of this database, please refer to the following reference.

[1] V. Wang, R.-T. Wang, G. Tang, Y.-Y. Liang, Y. Kawazeo, J. Nara, W.-T. Geng, High-Throughput Computational Screening of Two-Dimensional Semiconductors, arXiv:1806.04285.

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