HoBrO - P-3m1

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC

Crystal System

Hexagonal

Lattice Constant a (Å)

3.830

Lattice Constant b (Å)

3.830

Space Group

P-3m1

Formation Energy (eV/f.u.)

-8.7336

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

139.850

42.675

0.000

yy

42.675

139.850

0.000

zz

0.000

0.000

48.588

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.007885

-0.002406

0.000000

yy

-0.002406

0.007885

0.000000

zz

0.000000

0.000000

0.020581

2.3 Orientation-Dependent Mechanical Properties

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

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

126.828

126.829

1.000

Shear Modulus (N/m)

48.587

48.588

1.000

Poisson’s Ratio

0.305

0.305

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

91.262

91.262

1.000

Shear Modulus (N/m)

48.588

48.588

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

3.5990

Band Gap (HSE, eV)

4.8267

Ionization Energy (HSE, eV)

-8.030

Electron Affinity (HSE, eV)

-3.204

Effective Mass of Electron Max. (m0)

0.716

Effective Mass of Electron Min. (m0)

0.716

Effective Mass of Hole Max. (m0)

12.358

Effective Mass of Hole Min. (m0)

3.751

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-HoBrO_P-3m1.jpg

3.2 Band Structure and Density of States (PBE)

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

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Ho-HoBrO_P-3m1.png ../_images/BAND_PDOS_Br-HoBrO_P-3m1.png ../_images/BAND_PDOS_O-HoBrO_P-3m1.png

3.4 Orientation-Dependent effective Masses (PBE)

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

4. Optical Spectrums (HSE)

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

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-HoBrO_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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