SrIF - P4/nmm

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC

Crystal System

Square

Lattice Constant a (Å)

4.253

Lattice Constant b (Å)

4.253

Space Group

P4/nmm

Formation Energy (eV/f.u.)

-9.2138

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

47.621

1.069

0.000

yy

1.069

47.621

0.000

zz

0.000

0.000

18.785

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.021010

-0.000472

0.000000

yy

-0.000472

0.021010

0.000000

zz

0.000000

0.000000

0.053234

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-SrIF_P4^nmm.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

42.413

47.597

1.122

Shear Modulus (N/m)

18.785

23.276

1.239

Poisson’s Ratio

0.022

0.129

5.743

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

24.345

24.345

1.122

Shear Modulus (N/m)

21.030

20.791

1.239

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

4.4987

Band Gap (HSE, eV)

5.5686

Ionization Energy (HSE, eV)

-7.469

Electron Affinity (HSE, eV)

-1.901

Effective Mass of Electron Max. (m0)

56.821

Effective Mass of Electron Min. (m0)

-4.984

Effective Mass of Hole Max. (m0)

955.134

Effective Mass of Hole Min. (m0)

-113.694

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-SrIF_P4^nmm.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-SrIF_P4^nmm.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Sr-SrIF_P4^nmm.png ../_images/BAND_PDOS_I-SrIF_P4^nmm.png ../_images/BAND_PDOS_F-SrIF_P4^nmm.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-SrIF_P4^nmm.png

4. Optical Spectrums (HSE)

../_images/Optical-SrIF_P4^nmm.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-SrIF_P4^nmm.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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