NdBrO - P4/nmm

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC

Crystal System

Square

Lattice Constant a (Å)

3.999

Lattice Constant b (Å)

3.999

Space Group

P4/nmm

Formation Energy (eV/f.u.)

-8.4985

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

98.720

20.066

0.000

yy

20.066

98.720

0.000

zz

0.000

0.000

35.847

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.010566

-0.002148

0.000000

yy

-0.002148

0.010566

0.000000

zz

0.000000

0.000000

0.027896

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-NdBrO_P4^nmm.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

89.419

94.641

1.058

Shear Modulus (N/m)

35.847

39.327

1.097

Poisson’s Ratio

0.203

0.247

1.216

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

59.393

59.393

1.058

Shear Modulus (N/m)

37.587

37.506

1.097

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

4.7724

Band Gap (HSE, eV)

5.9910

Ionization Energy (HSE, eV)

-8.113

Electron Affinity (HSE, eV)

-2.122

Effective Mass of Electron Max. (m0)

0.757

Effective Mass of Electron Min. (m0)

0.513

Effective Mass of Hole Max. (m0)

3.880

Effective Mass of Hole Min. (m0)

0.875

Location of Valence Band Maximum

[0.000000, 0.000000]

Location of Conduction Band Minimum

[0.312500, 0.312500]

3.1 Global Band Structure (PBE)

../_images/3D_band-NdBrO_P4^nmm.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-NdBrO_P4^nmm.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Nd-NdBrO_P4^nmm.png ../_images/BAND_PDOS_Br-NdBrO_P4^nmm.png ../_images/BAND_PDOS_O-NdBrO_P4^nmm.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-NdBrO_P4^nmm.png

4. Optical Spectrums (HSE)

../_images/Optical-NdBrO_P4^nmm.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-NdBrO_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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