BaO2 - P4/mmm

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Square

Lattice Constant a (Å)

3.734

Lattice Constant b (Å)

3.734

Space Group

P4/mmm

Formation Energy (eV/f.u.)

-3.6171

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

69.959

31.713

0.000

yy

31.713

69.959

0.000

zz

0.000

0.000

24.063

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.017991

-0.008155

0.000000

yy

-0.008155

0.017991

0.000000

zz

0.000000

0.000000

0.041558

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-BaO2_P4^mmm.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

55.583

65.329

1.175

Shear Modulus (N/m)

19.123

24.063

1.258

Poisson’s Ratio

0.357

0.453

1.268

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

50.836

50.836

1.175

Shear Modulus (N/m)

21.593

21.310

1.258

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

2.7607

Band Gap (HSE, eV)

4.3857

Ionization Energy (HSE, eV)

-5.443

Electron Affinity (HSE, eV)

-1.058

Effective Mass of Electron Max. (m0)

237.619

Effective Mass of Electron Min. (m0)

-24.873

Effective Mass of Hole Max. (m0)

6.481

Effective Mass of Hole Min. (m0)

1.724

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-BaO2_P4^mmm.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-BaO2_P4^mmm.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Ba-BaO2_P4^mmm.png ../_images/BAND_PDOS_O-BaO2_P4^mmm.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-BaO2_P4^mmm.png

4. Optical Spectrums (HSE)

../_images/Optical-BaO2_P4^mmm.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-BaO2_P4^mmm.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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