NiTe2 - P2

Retrun to Menu

1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Rectangular

Lattice Constant a (Å)

3.749

Lattice Constant b (Å)

6.389

Space Group

P2

Formation Energy (eV/f.u.)

-0.0431

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

35.841

4.005

0.000

yy

4.005

31.816

0.000

zz

0.000

0.000

23.127

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.028299

-0.003562

0.000000

yy

-0.003562

0.031879

0.000000

zz

0.000000

0.000000

0.043240

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-NiTe2_P2_1^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

31.368

41.770

1.332

Shear Modulus (N/m)

14.858

23.127

1.557

Poisson’s Ratio

-0.102

0.126

-1.235

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

18.917

18.849

1.332

Shear Modulus (N/m)

19.019

18.093

1.557

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

-0.8531

Band Gap (HSE, eV)

0.0713

Ionization Energy (HSE, eV)

Electron Affinity (HSE, eV)

Location of Valence Band Maximum

[0.000000, 0.000000]

Location of Conduction Band Minimum

[0.285714, 0.285714]

3.1 Global Band Structure (PBE)

../_images/3D_band-NiTe2_P2_1^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-NiTe2_P2_1^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Ni-NiTe2_P2_1^m.png ../_images/BAND_PDOS_Te-NiTe2_P2_1^m.png

3.4 Orientation-Dependent effective Masses (PBE)

4. Optical Spectrums (HSE)

../_images/Optical-NiTe2_P2_1^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-NiTe2_P2_1^m.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.