NdIO - P4/nmm

Retrun to Menu

1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC

Crystal System

Square

Lattice Constant a (Å)

4.087

Lattice Constant b (Å)

4.087

Space Group

P4/nmm

Formation Energy (eV/f.u.)

-7.8166

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

88.481

13.409

0.000

yy

13.409

88.481

0.000

zz

0.000

0.000

44.602

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.011568

-0.001753

0.000000

yy

-0.001753

0.011568

0.000000

zz

0.000000

0.000000

0.022421

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-NdIO_P4^nmm.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

86.449

95.126

1.100

Shear Modulus (N/m)

37.536

44.602

1.188

Poisson’s Ratio

0.066

0.152

2.283

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

50.945

50.945

1.100

Shear Modulus (N/m)

41.069

40.765

1.188

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

3.5597

Band Gap (HSE, eV)

4.7133

Ionization Energy (HSE, eV)

-7.208

Electron Affinity (HSE, eV)

-2.495

Effective Mass of Electron Max. (m0)

4.017

Effective Mass of Electron Min. (m0)

0.211

Effective Mass of Hole Max. (m0)

3.945

Effective Mass of Hole Min. (m0)

1.513

Location of Valence Band Maximum

[0.333333, 0.333333]

Location of Conduction Band Minimum

[0.333333, 0.333333]

3.1 Global Band Structure (PBE)

../_images/3D_band-NdIO_P4^nmm.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-NdIO_P4^nmm.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Nd-NdIO_P4^nmm.png ../_images/BAND_PDOS_I-NdIO_P4^nmm.png ../_images/BAND_PDOS_O-NdIO_P4^nmm.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-NdIO_P4^nmm.png

4. Optical Spectrums (HSE)

../_images/Optical-NdIO_P4^nmm.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-NdIO_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.

License

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License unless another license is specially mentioned in each web page.