PrBrO - P-3m1

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC

Crystal System

Hexagonal

Lattice Constant a (Å)

3.915

Lattice Constant b (Å)

3.915

Space Group

P-3m1

Formation Energy (eV/f.u.)

-10.2208

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

131.307

56.547

0.000

yy

56.547

131.307

0.000

zz

0.000

0.000

37.380

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.009350

-0.004026

0.000000

yy

-0.004026

0.009350

0.000000

zz

0.000000

0.000000

0.026752

2.3 Orientation-Dependent Mechanical Properties

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

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

106.955

106.955

1.000

Shear Modulus (N/m)

37.380

37.380

1.000

Poisson’s Ratio

0.431

0.431

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

93.927

93.927

1.000

Shear Modulus (N/m)

37.380

37.380

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

3.1674

Band Gap (HSE, eV)

4.1627

Ionization Energy (HSE, eV)

-8.226

Electron Affinity (HSE, eV)

-3.844

Effective Mass of Electron Max. (m0)

1.218

Effective Mass of Electron Min. (m0)

1.216

Effective Mass of Hole Max. (m0)

2.923

Effective Mass of Hole Min. (m0)

1.565

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-PrBrO_P-3m1.jpg

3.2 Band Structure and Density of States (PBE)

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

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Br-PrBrO_P-3m1.png ../_images/BAND_PDOS_O-PrBrO_P-3m1.png ../_images/BAND_PDOS_Pr-PrBrO_P-3m1.png

3.4 Orientation-Dependent effective Masses (PBE)

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

4. Optical Spectrums (HSE)

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

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-PrBrO_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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