LaIO - P4/nmm

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC

Crystal System

Square

Lattice Constant a (Å)

4.162

Lattice Constant b (Å)

4.162

Space Group

P4/nmm

Formation Energy (eV/f.u.)

-4.7639

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

86.117

16.742

0.000

yy

16.742

86.117

0.000

zz

0.000

0.000

34.982

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.012068

-0.002346

0.000000

yy

-0.002346

0.012068

0.000000

zz

0.000000

0.000000

0.028586

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-LaIO_P4^nmm.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

82.862

83.281

1.005

Shear Modulus (N/m)

34.687

34.982

1.008

Poisson’s Ratio

0.190

0.194

1.021

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

51.430

51.430

1.005

Shear Modulus (N/m)

34.835

34.834

1.008

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

3.2016

Band Gap (HSE, eV)

4.8549

Ionization Energy (HSE, eV)

-7.313

Electron Affinity (HSE, eV)

-2.458

Effective Mass of Electron Max. (m0)

69.765

Effective Mass of Electron Min. (m0)

-2.409

Effective Mass of Hole Max. (m0)

162.511

Effective Mass of Hole Min. (m0)

-16.844

Location of Valence Band Maximum

[0.166667, 0.166667]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-LaIO_P4^nmm.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-LaIO_P4^nmm.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_La-LaIO_P4^nmm.png ../_images/BAND_PDOS_I-LaIO_P4^nmm.png ../_images/BAND_PDOS_O-LaIO_P4^nmm.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-LaIO_P4^nmm.png

4. Optical Spectrums (HSE)

../_images/Optical-LaIO_P4^nmm.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-LaIO_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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