LiBiO2 - Pbcm

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC2

Crystal System

Rectangular

Lattice Constant a (Å)

4.687

Lattice Constant b (Å)

5.415

Space Group

Pbcm

Formation Energy (eV/f.u.)

-5.3320

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

135.399

34.484

0.000

yy

34.484

70.664

0.000

zz

0.000

0.000

19.416

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.008434

-0.004116

0.000000

yy

-0.004116

0.016160

0.000000

zz

0.000000

0.000000

0.051504

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-LiBiO2_Pbcm.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

56.290

118.571

2.106

Shear Modulus (N/m)

19.416

30.465

1.569

Poisson’s Ratio

0.255

0.549

2.157

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

68.758

61.116

2.106

Shear Modulus (N/m)

26.845

23.717

1.569

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

2.5076

Band Gap (HSE, eV)

3.5705

Ionization Energy (HSE, eV)

-5.771

Electron Affinity (HSE, eV)

-2.201

Effective Mass of Electron Max. (m0)

0.330

Effective Mass of Electron Min. (m0)

0.182

Effective Mass of Hole Max. (m0)

2.895

Effective Mass of Hole Min. (m0)

0.485

Location of Valence Band Maximum

[0.384615, 0.384615]

Location of Conduction Band Minimum

[0.384615, 0.384615]

3.1 Global Band Structure (PBE)

../_images/3D_band-LiBiO2_Pbcm.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-LiBiO2_Pbcm.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Li-LiBiO2_Pbcm.png ../_images/BAND_PDOS_Bi-LiBiO2_Pbcm.png ../_images/BAND_PDOS_O-LiBiO2_Pbcm.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-LiBiO2_Pbcm.png

4. Optical Spectrums (HSE)

../_images/Optical-LiBiO2_Pbcm.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-LiBiO2_Pbcm.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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