SmBr3 - Pmmn

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB3

Crystal System

Rectangular

Lattice Constant a (Å)

3.902

Lattice Constant b (Å)

9.429

Space Group

Pmmn

Formation Energy (eV/f.u.)

-7.1017

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

42.633

13.975

0.000

yy

13.975

33.446

0.000

zz

0.000

0.000

12.277

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.027179

-0.011356

0.000000

yy

-0.011356

0.034644

0.000000

zz

0.000000

0.000000

0.081453

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-SmBr3_Pmmn.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

28.865

36.794

1.275

Shear Modulus (N/m)

11.829

12.277

1.038

Poisson’s Ratio

0.328

0.418

1.275

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

26.007

25.569

1.275

Shear Modulus (N/m)

12.155

12.049

1.038

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

2.8512

Band Gap (HSE, eV)

3.9835

Ionization Energy (HSE, eV)

-7.649

Electron Affinity (HSE, eV)

-3.774

Effective Mass of Electron Max. (m0)

1.080

Effective Mass of Electron Min. (m0)

0.730

Effective Mass of Hole Max. (m0)

45.130

Effective Mass of Hole Min. (m0)

-0.629

Location of Valence Band Maximum

[0.083333, 0.083333]

Location of Conduction Band Minimum

[0.083333, 0.083333]

3.1 Global Band Structure (PBE)

../_images/3D_band-SmBr3_Pmmn.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-SmBr3_Pmmn.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Sm-SmBr3_Pmmn.png ../_images/BAND_PDOS_Br-SmBr3_Pmmn.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-SmBr3_Pmmn.png

4. Optical Spectrums (HSE)

../_images/Optical-SmBr3_Pmmn.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-SmBr3_Pmmn.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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