PdO2 - P2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Rectangular

Lattice Constant a (Å)

3.092

Lattice Constant b (Å)

5.356

Space Group

P2

Formation Energy (eV/f.u.)

-0.9441

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

118.044

27.032

0.000

yy

27.032

118.102

0.000

zz

0.000

0.000

45.293

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.008940

-0.002046

0.000000

yy

-0.002046

0.008936

0.000000

zz

0.000000

0.000000

0.022078

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-PdO2_P2_1^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

111.539

111.912

1.003

Shear Modulus (N/m)

45.293

45.520

1.005

Poisson’s Ratio

0.229

0.231

1.011

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

72.553

72.552

1.003

Shear Modulus (N/m)

45.407

45.406

1.005

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

1.3442

Band Gap (HSE, eV)

2.9668

Ionization Energy (HSE, eV)

-9.119

Electron Affinity (HSE, eV)

-6.152

Effective Mass of Electron Max. (m0)

125.299

Effective Mass of Electron Min. (m0)

2.349

Effective Mass of Hole Max. (m0)

2.714

Effective Mass of Hole Min. (m0)

1.194

Location of Valence Band Maximum

[0.125000, 0.125000]

Location of Conduction Band Minimum

[0.312500, 0.312500]

3.1 Global Band Structure (PBE)

../_images/3D_band-PdO2_P2_1^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-PdO2_P2_1^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Pd-PdO2_P2_1^m.png ../_images/BAND_PDOS_O-PdO2_P2_1^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-PdO2_P2_1^m.png

4. Optical Spectrums (HSE)

../_images/Optical-PdO2_P2_1^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-PdO2_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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