YBrO - 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.)

-8.8302

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

111.993

20.867

0.000

yy

20.867

111.993

0.000

zz

0.000

0.000

42.050

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.009250

-0.001724

0.000000

yy

-0.001724

0.009250

0.000000

zz

0.000000

0.000000

0.023781

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-YBrO_P4^nmm.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

103.001

108.105

1.050

Shear Modulus (N/m)

42.050

45.563

1.084

Poisson’s Ratio

0.186

0.225

1.206

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

66.430

66.430

1.050

Shear Modulus (N/m)

43.806

43.736

1.084

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

4.7002

Band Gap (HSE, eV)

5.9997

Ionization Energy (HSE, eV)

-8.207

Electron Affinity (HSE, eV)

-2.208

Effective Mass of Electron Max. (m0)

0.455

Effective Mass of Electron Min. (m0)

0.447

Effective Mass of Hole Max. (m0)

6.018

Effective Mass of Hole Min. (m0)

1.647

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-YBrO_P4^nmm.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-YBrO_P4^nmm.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Br-YBrO_P4^nmm.png ../_images/BAND_PDOS_O-YBrO_P4^nmm.png ../_images/BAND_PDOS_Y-YBrO_P4^nmm.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-YBrO_P4^nmm.png

4. Optical Spectrums (HSE)

../_images/Optical-YBrO_P4^nmm.png

5. Phonon Spectrum and Density of States (PBE)

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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