FeS2 - P2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Rectangular

Lattice Constant a (Å)

3.219

Lattice Constant b (Å)

5.315

Space Group

P2

Formation Energy (eV/f.u.)

-0.9390

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

110.831

26.982

0.000

yy

26.982

112.406

0.000

zz

0.000

0.000

44.605

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.009583

-0.002300

0.000000

yy

-0.002300

0.009448

0.000000

zz

0.000000

0.000000

0.022419

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-FeS2_P2_1^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

104.354

108.593

1.041

Shear Modulus (N/m)

42.316

44.605

1.054

Poisson’s Ratio

0.217

0.243

1.123

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

69.300

69.297

1.041

Shear Modulus (N/m)

43.462

43.430

1.054

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

0.6501

Band Gap (HSE, eV)

1.2611

Ionization Energy (HSE, eV)

-6.534

Electron Affinity (HSE, eV)

-5.273

Location of Valence Band Maximum

[0.125000, 0.125000]

Location of Conduction Band Minimum

[0.375000, 0.375000]

3.1 Global Band Structure (PBE)

../_images/3D_band-FeS2_P2_1^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-FeS2_P2_1^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Fe-FeS2_P2_1^m.png ../_images/BAND_PDOS_S-FeS2_P2_1^m.png

3.4 Orientation-Dependent effective Masses (PBE)

4. Optical Spectrums (HSE)

../_images/Optical-FeS2_P2_1^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-FeS2_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.

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