GdBrO - P4/nmm

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC

Crystal System

Square

Lattice Constant a (Å)

3.817

Lattice Constant b (Å)

3.817

Space Group

P4/nmm

Formation Energy (eV/f.u.)

-10.7390

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

141.715

22.686

0.000

yy

22.686

141.715

0.000

zz

0.000

0.000

46.869

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.007242

-0.001159

0.000000

yy

-0.001159

0.007242

0.000000

zz

0.000000

0.000000

0.021336

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-GdBrO_P4^nmm.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

119.398

138.083

1.156

Shear Modulus (N/m)

46.869

59.514

1.270

Poisson’s Ratio

0.160

0.274

1.710

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

82.201

82.201

1.156

Shear Modulus (N/m)

53.192

52.440

1.270

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

4.7229

Band Gap (HSE, eV)

6.0006

Ionization Energy (HSE, eV)

-7.769

Electron Affinity (HSE, eV)

-7.164

Effective Mass of Electron Max. (m0)

0.441

Effective Mass of Electron Min. (m0)

0.428

Effective Mass of Hole Max. (m0)

3.052

Effective Mass of Hole Min. (m0)

1.859

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-GdBrO_P4^nmm.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-GdBrO_P4^nmm.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Br-GdBrO_P4^nmm.png ../_images/BAND_PDOS_Gd-GdBrO_P4^nmm.png ../_images/BAND_PDOS_O-GdBrO_P4^nmm.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-GdBrO_P4^nmm.png

4. Optical Spectrums (HSE)

../_images/Optical-GdBrO_P4^nmm.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-GdBrO_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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