CaHBr - P4/nmm

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC

Crystal System

Square

Lattice Constant a (Å)

3.836

Lattice Constant b (Å)

3.836

Space Group

P4/nmm

Formation Energy (eV/f.u.)

-3.6902

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

63.603

6.306

0.000

yy

6.306

63.603

0.000

zz

0.000

0.000

18.041

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.015879

-0.001574

0.000000

yy

-0.001574

0.015879

0.000000

zz

0.000000

0.000000

0.055429

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-CaHBr_P4^nmm.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

47.598

62.978

1.323

Shear Modulus (N/m)

18.041

28.649

1.588

Poisson’s Ratio

0.099

0.319

3.219

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

34.955

34.955

1.323

Shear Modulus (N/m)

23.345

22.140

1.588

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

4.4051

Band Gap (HSE, eV)

5.4358

Ionization Energy (HSE, eV)

-7.541

Electron Affinity (HSE, eV)

-2.105

Effective Mass of Electron Max. (m0)

2.244

Effective Mass of Electron Min. (m0)

0.732

Effective Mass of Hole Max. (m0)

2.291

Effective Mass of Hole Min. (m0)

1.763

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-CaHBr_P4^nmm.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-CaHBr_P4^nmm.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Ca-CaHBr_P4^nmm.png ../_images/BAND_PDOS_H-CaHBr_P4^nmm.png ../_images/BAND_PDOS_Br-CaHBr_P4^nmm.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-CaHBr_P4^nmm.png

4. Optical Spectrums (HSE)

../_images/Optical-CaHBr_P4^nmm.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-CaHBr_P4^nmm.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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