YBrO - P-3m1

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC

Crystal System

Hexagonal

Lattice Constant a (Å)

3.851

Lattice Constant b (Å)

3.851

Space Group

P-3m1

Formation Energy (eV/f.u.)

-8.1090

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

103.875

32.649

0.000

yy

32.649

103.875

0.000

zz

0.000

0.000

35.613

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.010682

-0.003358

0.000000

yy

-0.003358

0.010682

0.000000

zz

0.000000

0.000000

0.028080

2.3 Orientation-Dependent Mechanical Properties

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

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

93.613

93.613

1.000

Shear Modulus (N/m)

35.613

35.613

1.000

Poisson’s Ratio

0.314

0.314

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

68.262

68.262

1.000

Shear Modulus (N/m)

35.613

35.613

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

4.1375

Band Gap (HSE, eV)

4.8863

Ionization Energy (HSE, eV)

-8.116

Electron Affinity (HSE, eV)

-3.229

Effective Mass of Electron Max. (m0)

0.896

Effective Mass of Electron Min. (m0)

0.893

Effective Mass of Hole Max. (m0)

2.368

Effective Mass of Hole Min. (m0)

1.686

Location of Valence Band Maximum

[0.000000, 0.000000]

Location of Conduction Band Minimum

[0.333333, 0.333333]

3.1 Global Band Structure (PBE)

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

3.2 Band Structure and Density of States (PBE)

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

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Br-YBrO_P-3m1.png ../_images/BAND_PDOS_O-YBrO_P-3m1.png ../_images/BAND_PDOS_Y-YBrO_P-3m1.png

3.4 Orientation-Dependent effective Masses (PBE)

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

4. Optical Spectrums (HSE)

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

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-YBrO_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.

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