SmBrO - P4/nmm

Retrun to Menu

1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC

Crystal System

Square

Lattice Constant a (Å)

3.941

Lattice Constant b (Å)

3.941

Space Group

P4/nmm

Formation Energy (eV/f.u.)

-8.5814

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

104.195

21.435

0.000

yy

21.435

104.195

0.000

zz

0.000

0.000

37.434

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.010022

-0.002062

0.000000

yy

-0.002062

0.010022

0.000000

zz

0.000000

0.000000

0.026714

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-SmBrO_P4^nmm.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

93.823

99.785

1.064

Shear Modulus (N/m)

37.434

41.380

1.105

Poisson’s Ratio

0.206

0.253

1.231

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

62.815

62.815

1.064

Shear Modulus (N/m)

39.407

39.308

1.105

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

4.7718

Band Gap (HSE, eV)

5.9773

Ionization Energy (HSE, eV)

-8.135

Electron Affinity (HSE, eV)

-2.158

Effective Mass of Electron Max. (m0)

0.488

Effective Mass of Electron Min. (m0)

0.461

Effective Mass of Hole Max. (m0)

3.512

Effective Mass of Hole Min. (m0)

1.949

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-SmBrO_P4^nmm.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-SmBrO_P4^nmm.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Sm-SmBrO_P4^nmm.png ../_images/BAND_PDOS_Br-SmBrO_P4^nmm.png ../_images/BAND_PDOS_O-SmBrO_P4^nmm.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-SmBrO_P4^nmm.png

4. Optical Spectrums (HSE)

../_images/Optical-SmBrO_P4^nmm.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-SmBrO_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.

License

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License unless another license is specially mentioned in each web page.