SiO2 - Pm

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Hexagonal

Lattice Constant a (Å)

5.300

Lattice Constant b (Å)

5.300

Space Group

Pm

Formation Energy (eV/f.u.)

-8.3611

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

180.817

92.029

0.000

yy

92.029

180.817

0.000

zz

0.000

0.000

44.394

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.007464

-0.003799

0.000000

yy

-0.003799

0.007464

0.000000

zz

0.000000

0.000000

0.022526

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-SiO2_Pm.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

133.978

133.978

1.000

Shear Modulus (N/m)

44.394

44.394

1.000

Poisson’s Ratio

0.509

0.509

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

136.423

136.423

1.000

Shear Modulus (N/m)

44.394

44.394

1.000

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

5.4826

Band Gap (HSE, eV)

7.2224

Ionization Energy (HSE, eV)

-9.391

Electron Affinity (HSE, eV)

-2.169

Effective Mass of Electron Max. (m0)

0.564

Effective Mass of Electron Min. (m0)

0.560

Effective Mass of Hole Max. (m0)

1.152

Effective Mass of Hole Min. (m0)

1.053

Location of Valence Band Maximum

[0.000000, 0.000000]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-SiO2_Pm.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-SiO2_Pm.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_O-SiO2_Pm.png ../_images/BAND_PDOS_Si-SiO2_Pm.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-SiO2_Pm.png

4. Optical Spectrums (HSE)

../_images/Optical-SiO2_Pm.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-SiO2_Pm.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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