BaIF - P4/nmm¶

1. Structure Summary¶

Last Updated	2022-12-09
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¶

C_ij (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¶

S_ij (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¶

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)¶

3.2 Band Structure and Density of States (PBE)¶

3.3 Projected Band Structure and Density of States (PBE)¶

3.4 Orientation-Dependent effective Masses (PBE)¶

4. Optical Spectrums (HSE)¶

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, G. Tang, Y.-C. Liu, R.-T. Wang, H. Mizuseki, Y. Kawazeo, J. Nara, W.-T. Geng, High-Throughput Computational Screening of Two-Dimensional Semiconductors, Journal of Physical Chemistry Letters 13, 11581 (2022).

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