BaIF - P4/nmm

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC

Crystal System

Square

Lattice Constant a (Å)

4.547

Lattice Constant b (Å)

4.547

Space Group

P4/nmm

Formation Energy (eV/f.u.)

-6.5096

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

28.371

-1.804

0.000

yy

-1.804

28.371

0.000

zz

0.000

0.000

22.413

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.035390

0.002250

0.000000

yy

0.002250

0.035390

0.000000

zz

0.000000

0.000000

0.044617

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-BaIF_P4^nmm.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

28.256

33.362

1.181

Shear Modulus (N/m)

15.087

22.413

1.486

Poisson’s Ratio

-0.256

-0.064

0.249

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

13.284

13.284

1.181

Shear Modulus (N/m)

18.750

18.035

1.486

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

4.7013

Band Gap (HSE, eV)

5.4036

Ionization Energy (HSE, eV)

-7.589

Electron Affinity (HSE, eV)

-2.185

Effective Mass of Electron Max. (m0)

0.461

Effective Mass of Electron Min. (m0)

0.438

Effective Mass of Hole Max. (m0)

8.443

Effective Mass of Hole Min. (m0)

1.224

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-BaIF_P4^nmm.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-BaIF_P4^nmm.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Ba-BaIF_P4^nmm.png ../_images/BAND_PDOS_I-BaIF_P4^nmm.png ../_images/BAND_PDOS_F-BaIF_P4^nmm.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-BaIF_P4^nmm.png

4. Optical Spectrums (HSE)

../_images/Optical-BaIF_P4^nmm.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-BaIF_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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