RbBrF4 - P4/mbm

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1. Structure Summary

Last Updated

2022-04-20

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

Cij (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

Sij (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

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

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)

../_images/3D_band-RbBrF4_P4^mbm.jpg

3.2 Band Structure and Density of States (PBE)

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

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)

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

4. Optical Spectrums (HSE)

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

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, 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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