Ba4Sb2O - P4/mmm

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2C4

Crystal System

Square

Lattice Constant a (Å)

5.208

Lattice Constant b (Å)

5.208

Space Group

P4/mmm

Formation Energy (eV/f.u.)

-6.7566

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

117.515

41.518

0.000

yy

41.518

117.515

0.000

zz

0.000

0.000

63.991

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.009723

-0.003435

0.000000

yy

-0.003435

0.009723

0.000000

zz

0.000000

0.000000

0.015627

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-Ba4Sb2O_P4^mmm.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

102.847

141.828

1.379

Shear Modulus (N/m)

37.998

63.991

1.684

Poisson’s Ratio

0.108

0.353

3.266

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

79.517

79.517

1.379

Shear Modulus (N/m)

50.995

47.683

1.684

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

0.4208

Band Gap (HSE, eV)

0.9972

Ionization Energy (HSE, eV)

-3.562

Electron Affinity (HSE, eV)

-2.565

Effective Mass of Electron Max. (m0)

0.320

Effective Mass of Electron Min. (m0)

0.231

Effective Mass of Hole Max. (m0)

0.277

Effective Mass of Hole Min. (m0)

0.202

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-Ba4Sb2O_P4^mmm.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-Ba4Sb2O_P4^mmm.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Ba-Ba4Sb2O_P4^mmm.png ../_images/BAND_PDOS_O-Ba4Sb2O_P4^mmm.png ../_images/BAND_PDOS_Sb-Ba4Sb2O_P4^mmm.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-Ba4Sb2O_P4^mmm.png

4. Optical Spectrums (HSE)

../_images/Optical-Ba4Sb2O_P4^mmm.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-Ba4Sb2O_P4^mmm.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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