PtO2 - P2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Rectangular

Lattice Constant a (Å)

3.158

Lattice Constant b (Å)

5.470

Space Group

P2

Formation Energy (eV/f.u.)

-0.2674

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

139.578

32.747

0.000

yy

32.747

139.607

0.000

zz

0.000

0.000

53.267

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.007582

-0.001778

0.000000

yy

-0.001778

0.007580

0.000000

zz

0.000000

0.000000

0.018773

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-PtO2_P2_1^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

131.673

131.924

1.002

Shear Modulus (N/m)

53.267

53.423

1.003

Poisson’s Ratio

0.235

0.236

1.006

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

86.170

86.170

1.002

Shear Modulus (N/m)

53.345

53.345

1.003

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

1.6064

Band Gap (HSE, eV)

3.2305

Ionization Energy (HSE, eV)

-8.393

Electron Affinity (HSE, eV)

-5.162

Effective Mass of Electron Max. (m0)

5.803

Effective Mass of Electron Min. (m0)

1.496

Effective Mass of Hole Max. (m0)

3.960

Effective Mass of Hole Min. (m0)

0.950

Location of Valence Band Maximum

[-0.125000, -0.125000]

Location of Conduction Band Minimum

[0.333333, 0.333333]

3.1 Global Band Structure (PBE)

../_images/3D_band-PtO2_P2_1^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-PtO2_P2_1^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Pt-PtO2_P2_1^m.png ../_images/BAND_PDOS_O-PtO2_P2_1^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-PtO2_P2_1^m.png

4. Optical Spectrums (HSE)

../_images/Optical-PtO2_P2_1^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-PtO2_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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