HgBr2 - Cm

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Rectangular

Lattice Constant a (Å)

4.148

Lattice Constant b (Å)

7.232

Space Group

Cm

Formation Energy (eV/f.u.)

-0.7834

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

15.435

5.795

0.000

yy

5.795

18.684

0.000

zz

0.000

0.000

5.466

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.073327

-0.022743

0.000000

yy

-0.022743

0.060576

0.000000

zz

0.000000

0.000000

0.182949

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-HgBr2_Cm.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

13.638

16.508

1.210

Shear Modulus (N/m)

5.466

5.575

1.020

Poisson’s Ratio

0.310

0.375

1.210

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

11.427

11.310

1.210

Shear Modulus (N/m)

5.549

5.520

1.020

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

2.5507

Band Gap (HSE, eV)

3.6948

Ionization Energy (HSE, eV)

-7.826

Electron Affinity (HSE, eV)

-4.131

Effective Mass of Electron Max. (m0)

0.923

Effective Mass of Electron Min. (m0)

0.597

Effective Mass of Hole Max. (m0)

3.765

Effective Mass of Hole Min. (m0)

0.490

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-HgBr2_Cm.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-HgBr2_Cm.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Br-HgBr2_Cm.png ../_images/BAND_PDOS_Hg-HgBr2_Cm.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-HgBr2_Cm.png

4. Optical Spectrums (HSE)

../_images/Optical-HgBr2_Cm.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-HgBr2_Cm.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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