ZrTe5 - Pmmn

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB5

Crystal System

Rectangular

Lattice Constant a (Å)

4.007

Lattice Constant b (Å)

13.854

Space Group

Pmmn

Formation Energy (eV/f.u.)

-2.1788

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

66.312

12.152

0.000

yy

12.152

45.025

0.000

zz

0.000

0.000

22.641

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.015865

-0.004282

0.000000

yy

-0.004282

0.023366

0.000000

zz

0.000000

0.000000

0.044168

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-ZrTe5_Pmmn.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

42.798

63.032

1.473

Shear Modulus (N/m)

20.923

22.641

1.082

Poisson’s Ratio

0.173

0.270

1.561

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

33.910

32.609

1.473

Shear Modulus (N/m)

22.200

21.748

1.082

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

0.0349

Band Gap (HSE, eV)

0.1136

Ionization Energy (HSE, eV)

-4.452

Electron Affinity (HSE, eV)

-4.338

Effective Mass of Electron Max. (m0)

0.720

Effective Mass of Electron Min. (m0)

0.043

Effective Mass of Hole Max. (m0)

0.711

Effective Mass of Hole Min. (m0)

0.091

Location of Valence Band Maximum

[0.000000, 0.000000]

Location of Conduction Band Minimum

[0.250000, 0.250000]

3.1 Global Band Structure (PBE)

../_images/3D_band-ZrTe5_Pmmn.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-ZrTe5_Pmmn.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Zr-ZrTe5_Pmmn.png ../_images/BAND_PDOS_Te-ZrTe5_Pmmn.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-ZrTe5_Pmmn.png

4. Optical Spectrums (HSE)

../_images/Optical-ZrTe5_Pmmn.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-ZrTe5_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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