PdO2 - P-3m1

Retrun to Menu

1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Hexagonal

Lattice Constant a (Å)

3.092

Lattice Constant b (Å)

3.092

Space Group

P-3m1

Formation Energy (eV/f.u.)

-0.9440

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

117.439

27.276

0.000

yy

27.276

117.439

0.000

zz

0.000

0.000

45.081

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.009001

-0.002090

0.000000

yy

-0.002090

0.009001

0.000000

zz

0.000000

0.000000

0.022182

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-PdO2_P-3m1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

111.103

111.104

1.000

Shear Modulus (N/m)

45.081

45.081

1.000

Poisson’s Ratio

0.232

0.232

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

72.358

72.358

1.000

Shear Modulus (N/m)

45.081

45.081

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

1.3432

Band Gap (HSE, eV)

2.9705

Ionization Energy (HSE, eV)

-9.054

Electron Affinity (HSE, eV)

-6.097

Effective Mass of Electron Max. (m0)

1.190

Effective Mass of Electron Min. (m0)

0.635

Effective Mass of Hole Max. (m0)

78.540

Effective Mass of Hole Min. (m0)

-3.097

Location of Valence Band Maximum

[0.111111, 0.111111]

Location of Conduction Band Minimum

[-0.333333, -0.333333]

3.1 Global Band Structure (PBE)

../_images/3D_band-PdO2_P-3m1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-PdO2_P-3m1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Pd-PdO2_P-3m1.png ../_images/BAND_PDOS_O-PdO2_P-3m1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-PdO2_P-3m1.png

4. Optical Spectrums (HSE)

../_images/Optical-PdO2_P-3m1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-PdO2_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.

License

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License unless another license is specially mentioned in each web page.