RbBrF4 - P4/mbm¶

1. Structure Summary¶

Last Updated	2022-12-09
Crystal Prototype	ABC4
Crystal System	Square
Lattice Constant a (Å)	7.110
Lattice Constant b (Å)	7.110
Space Group	P4/mbm
Formation Energy (eV/f.u.)	-14.6543

2. Mechanical Properties (PBE)¶

2.1 Stiffness Tensors¶

C_ij (N/m)	xx	yy	zz
xx	22.078	5.772	0.000
yy	5.772	22.078	0.000
zz	0.000	0.000	2.228

2.2 Compliance Tensors¶

S_ij (m/N)	xx	yy	zz
xx	0.048617	-0.012710	0.000000
yy	-0.012710	0.048617	0.000000
zz	0.000000	0.000000	0.448833

2.3 Orientation-Dependent Mechanical Properties¶

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal¶

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	7.683	20.569	2.677
Shear Modulus (N/m)	2.228	8.153	3.659
Poisson’s Ratio	0.261	0.724	2.770

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal¶

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	13.925	13.925	2.677
Shear Modulus (N/m)	5.190	3.500	3.659

3. Fundmental Electronic Properties¶

Band Character	Direct
Band Gap (PBE, eV)	3.4838
Band Gap (HSE, eV)	5.2945
Ionization Energy (HSE, eV)	-9.606
Electron Affinity (HSE, eV)	-4.312
Effective Mass of Electron Max. (m₀)	3.893
Effective Mass of Electron Min. (m₀)	3.626
Effective Mass of Hole Max. (m₀)	58.084
Effective Mass of Hole Min. (m₀)	11.921
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)¶

../_images/BAND_PDOS_Br-RbBrF4_P4^mbm.png

../_images/BAND_PDOS_F-RbBrF4_P4^mbm.png

../_images/BAND_PDOS_Rb-RbBrF4_P4^mbm.png

3.4 Orientation-Dependent effective Masses (PBE)¶

4. Optical Spectrums (HSE)¶

5. Phonon Spectrum and Density of States (PBE)¶

../_images/phonon_BAND_LDOS-RbBrF4_P4^mbm.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).

License¶

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