CaClF - P4/nmm

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC

Crystal System

Square

Lattice Constant a (Å)

3.778

Lattice Constant b (Å)

3.778

Space Group

P4/nmm

Formation Energy (eV/f.u.)

-10.9109

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

70.822

11.528

0.000

yy

11.528

70.822

0.000

zz

0.000

0.000

20.185

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.014504

-0.002361

0.000000

yy

-0.002361

0.014504

0.000000

zz

0.000000

0.000000

0.049542

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-CaClF_P4^nmm.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

54.180

68.946

1.273

Shear Modulus (N/m)

20.185

29.647

1.469

Poisson’s Ratio

0.163

0.342

2.102

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

41.175

41.175

1.273

Shear Modulus (N/m)

24.916

24.018

1.469

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

6.0906

Band Gap (HSE, eV)

7.6065

Ionization Energy (HSE, eV)

-9.177

Electron Affinity (HSE, eV)

-1.569

Effective Mass of Electron Max. (m0)

19.911

Effective Mass of Electron Min. (m0)

0.591

Effective Mass of Hole Max. (m0)

161.634

Effective Mass of Hole Min. (m0)

1.203

Location of Valence Band Maximum

[0.285714, 0.285714]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-CaClF_P4^nmm.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-CaClF_P4^nmm.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Ca-CaClF_P4^nmm.png ../_images/BAND_PDOS_Cl-CaClF_P4^nmm.png ../_images/BAND_PDOS_F-CaClF_P4^nmm.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-CaClF_P4^nmm.png

4. Optical Spectrums (HSE)

../_images/Optical-CaClF_P4^nmm.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-CaClF_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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