OsO2 - P2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Rectangular

Lattice Constant a (Å)

3.184

Lattice Constant b (Å)

4.764

Space Group

P2

Formation Energy (eV/f.u.)

-0.8693

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

218.988

49.067

0.000

yy

49.067

161.424

0.000

zz

0.000

0.000

63.580

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.004900

-0.001489

0.000000

yy

-0.001489

0.006648

0.000000

zz

0.000000

0.000000

0.015728

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-OsO2_P2_1^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

150.430

204.073

1.357

Shear Modulus (N/m)

63.580

68.838

1.083

Poisson’s Ratio

0.224

0.309

1.380

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

119.637

116.702

1.357

Shear Modulus (N/m)

67.075

66.105

1.083

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

0.3132

Band Gap (HSE, eV)

1.2158

Ionization Energy (HSE, eV)

-7.436

Electron Affinity (HSE, eV)

-6.220

Effective Mass of Electron Max. (m0)

46.652

Effective Mass of Electron Min. (m0)

2.055

Effective Mass of Hole Max. (m0)

1.010

Effective Mass of Hole Min. (m0)

0.344

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-OsO2_P2_1^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-OsO2_P2_1^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Os-OsO2_P2_1^m.png ../_images/BAND_PDOS_O-OsO2_P2_1^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-OsO2_P2_1^m.png

4. Optical Spectrums (HSE)

../_images/Optical-OsO2_P2_1^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-OsO2_P2_1^m.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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