TmBrO - P4/nmm

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC

Crystal System

Square

Lattice Constant a (Å)

3.738

Lattice Constant b (Å)

3.738

Space Group

P4/nmm

Formation Energy (eV/f.u.)

-10.8048

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

169.405

25.093

0.000

yy

25.093

169.405

0.000

zz

0.000

0.000

46.142

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.006035

-0.000894

0.000000

yy

-0.000894

0.006035

0.000000

zz

0.000000

0.000000

0.021672

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-TmBrO_P4^nmm.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

125.176

165.688

1.324

Shear Modulus (N/m)

46.142

72.156

1.564

Poisson’s Ratio

0.148

0.356

2.406

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

97.249

97.249

1.324

Shear Modulus (N/m)

59.149

56.289

1.564

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

4.5221

Band Gap (HSE, eV)

5.8403

Ionization Energy (HSE, eV)

-8.027

Electron Affinity (HSE, eV)

-2.150

Effective Mass of Electron Max. (m0)

0.371

Effective Mass of Electron Min. (m0)

0.364

Effective Mass of Hole Max. (m0)

2.564

Effective Mass of Hole Min. (m0)

2.276

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-TmBrO_P4^nmm.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-TmBrO_P4^nmm.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Br-TmBrO_P4^nmm.png ../_images/BAND_PDOS_O-TmBrO_P4^nmm.png ../_images/BAND_PDOS_Tm-TmBrO_P4^nmm.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-TmBrO_P4^nmm.png

4. Optical Spectrums (HSE)

../_images/Optical-TmBrO_P4^nmm.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-TmBrO_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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