SrHBr - P4/nmm

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC

Crystal System

Square

Lattice Constant a (Å)

4.101

Lattice Constant b (Å)

4.101

Space Group

P4/nmm

Formation Energy (eV/f.u.)

-3.7249

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

51.644

3.805

0.000

yy

3.805

51.644

0.000

zz

0.000

0.000

17.094

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.019469

-0.001434

0.000000

yy

-0.001434

0.019469

0.000000

zz

0.000000

0.000000

0.058500

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-SrHBr_P4^nmm.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

42.297

51.364

1.214

Shear Modulus (N/m)

17.094

23.920

1.399

Poisson’s Ratio

0.074

0.237

3.219

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

27.724

27.724

1.214

Shear Modulus (N/m)

20.507

19.939

1.399

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

4.5007

Band Gap (HSE, eV)

5.4182

Ionization Energy (HSE, eV)

-7.400

Electron Affinity (HSE, eV)

-1.982

Effective Mass of Electron Max. (m0)

11.693

Effective Mass of Electron Min. (m0)

0.117

Effective Mass of Hole Max. (m0)

1.174

Effective Mass of Hole Min. (m0)

1.140

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-SrHBr_P4^nmm.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-SrHBr_P4^nmm.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Sr-SrHBr_P4^nmm.png ../_images/BAND_PDOS_H-SrHBr_P4^nmm.png ../_images/BAND_PDOS_Br-SrHBr_P4^nmm.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-SrHBr_P4^nmm.png

4. Optical Spectrums (HSE)

../_images/Optical-SrHBr_P4^nmm.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-SrHBr_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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