TbCl3 - Pmmn

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB3

Crystal System

Rectangular

Lattice Constant a (Å)

3.757

Lattice Constant b (Å)

8.504

Space Group

Pmmn

Formation Energy (eV/f.u.)

-9.2299

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

52.320

18.273

0.000

yy

18.273

40.153

0.000

zz

0.000

0.000

13.464

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.022725

-0.010342

0.000000

yy

-0.010342

0.029611

0.000000

zz

0.000000

0.000000

0.074272

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-TbCl3_Pmmn.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

33.771

44.004

1.303

Shear Modulus (N/m)

13.464

13.695

1.017

Poisson’s Ratio

0.349

0.455

1.303

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

32.255

31.593

1.303

Shear Modulus (N/m)

13.723

13.578

1.017

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

3.7971

Band Gap (HSE, eV)

5.0290

Ionization Energy (HSE, eV)

-8.464

Electron Affinity (HSE, eV)

-3.435

Effective Mass of Electron Max. (m0)

1.822

Effective Mass of Electron Min. (m0)

0.898

Effective Mass of Hole Max. (m0)

9.827

Effective Mass of Hole Min. (m0)

0.468

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-TbCl3_Pmmn.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-TbCl3_Pmmn.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Tb-TbCl3_Pmmn.png ../_images/BAND_PDOS_Cl-TbCl3_Pmmn.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-TbCl3_Pmmn.png

4. Optical Spectrums (HSE)

../_images/Optical-TbCl3_Pmmn.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-TbCl3_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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