NiO2 - P2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Rectangular

Lattice Constant a (Å)

2.830

Lattice Constant b (Å)

4.901

Space Group

P2

Formation Energy (eV/f.u.)

-1.8817

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

139.452

32.288

0.000

yy

32.288

139.407

0.000

zz

0.000

0.000

53.580

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.007577

-0.001755

0.000000

yy

-0.001755

0.007580

0.000000

zz

0.000000

0.000000

0.018664

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-NiO2_P2_1^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

131.931

131.975

1.000

Shear Modulus (N/m)

53.571

53.580

1.000

Poisson’s Ratio

0.231

0.232

1.001

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

85.859

85.859

1.000

Shear Modulus (N/m)

53.575

53.575

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

1.1794

Band Gap (HSE, eV)

2.8494

Ionization Energy (HSE, eV)

-9.809

Electron Affinity (HSE, eV)

-6.960

Effective Mass of Electron Max. (m0)

533.210

Effective Mass of Electron Min. (m0)

-42.220

Effective Mass of Hole Max. (m0)

7.747

Effective Mass of Hole Min. (m0)

-0.040

Location of Valence Band Maximum

[0.111111, 0.111111]

Location of Conduction Band Minimum

[0.277778, 0.277778]

3.1 Global Band Structure (PBE)

../_images/3D_band-NiO2_P2_1^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-NiO2_P2_1^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Ni-NiO2_P2_1^m.png ../_images/BAND_PDOS_O-NiO2_P2_1^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-NiO2_P2_1^m.png

4. Optical Spectrums (HSE)

../_images/Optical-NiO2_P2_1^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-NiO2_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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