BaCaI4 - P2/m

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC4

Crystal System

Rectangular

Lattice Constant a (Å)

4.578

Lattice Constant b (Å)

8.459

Space Group

P2/m

Formation Energy (eV/f.u.)

-7.7001

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

14.569

2.518

0.000

yy

2.518

10.381

0.000

zz

0.000

0.000

3.758

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.071642

-0.017377

0.000000

yy

-0.017377

0.100545

0.000000

zz

0.000000

0.000000

0.266099

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-BaCaI4_P2^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

9.577

13.958

1.457

Shear Modulus (N/m)

3.758

4.832

1.286

Poisson’s Ratio

0.173

0.324

1.876

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

7.497

7.276

1.457

Shear Modulus (N/m)

4.368

4.228

1.286

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

3.2951

Band Gap (HSE, eV)

4.2847

Ionization Energy (HSE, eV)

-7.369

Electron Affinity (HSE, eV)

-3.068

Effective Mass of Electron Max. (m0)

1.743

Effective Mass of Electron Min. (m0)

0.421

Effective Mass of Hole Max. (m0)

2.042

Effective Mass of Hole Min. (m0)

0.445

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-BaCaI4_P2^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-BaCaI4_P2^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Ba-BaCaI4_P2^m.png ../_images/BAND_PDOS_Ca-BaCaI4_P2^m.png ../_images/BAND_PDOS_I-BaCaI4_P2^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-BaCaI4_P2^m.png

4. Optical Spectrums (HSE)

../_images/Optical-BaCaI4_P2^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-BaCaI4_P2^m.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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