CaHI - P4/nmm

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC

Crystal System

Square

Lattice Constant a (Å)

4.028

Lattice Constant b (Å)

4.028

Space Group

P4/nmm

Formation Energy (eV/f.u.)

-2.9188

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

57.785

5.144

0.000

yy

5.144

57.785

0.000

zz

0.000

0.000

15.889

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.017444

-0.001553

0.000000

yy

-0.001553

0.017444

0.000000

zz

0.000000

0.000000

0.062937

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-CaHI_P4^nmm.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

42.230

57.327

1.357

Shear Modulus (N/m)

15.889

26.320

1.657

Poisson’s Ratio

0.089

0.329

3.695

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

31.464

31.464

1.357

Shear Modulus (N/m)

21.105

19.816

1.657

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

3.8816

Band Gap (HSE, eV)

4.8721

Ionization Energy (HSE, eV)

-7.204

Electron Affinity (HSE, eV)

-2.332

Effective Mass of Electron Max. (m0)

23.206

Effective Mass of Electron Min. (m0)

0.082

Effective Mass of Hole Max. (m0)

0.691

Effective Mass of Hole Min. (m0)

0.405

Location of Valence Band Maximum

[0.000000, 0.000000]

Location of Conduction Band Minimum

[0.500000, 0.500000]

3.1 Global Band Structure (PBE)

../_images/3D_band-CaHI_P4^nmm.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-CaHI_P4^nmm.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Ca-CaHI_P4^nmm.png ../_images/BAND_PDOS_H-CaHI_P4^nmm.png ../_images/BAND_PDOS_I-CaHI_P4^nmm.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-CaHI_P4^nmm.png

4. Optical Spectrums (HSE)

../_images/Optical-CaHI_P4^nmm.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-CaHI_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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