NdBr3 - Pmmn

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB3

Crystal System

Rectangular

Lattice Constant a (Å)

3.946

Lattice Constant b (Å)

9.477

Space Group

Pmmn

Formation Energy (eV/f.u.)

-8.3385

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

48.131

11.917

0.000

yy

11.917

21.965

0.000

zz

0.000

0.000

13.214

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.024001

-0.013021

0.000000

yy

-0.013021

0.052592

0.000000

zz

0.000000

0.000000

0.075677

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-NdBr3_Pmmn.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

19.014

41.665

2.191

Shear Modulus (N/m)

9.743

13.214

1.356

Poisson’s Ratio

0.189

0.543

2.877

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

23.483

19.783

2.191

Shear Modulus (N/m)

12.390

11.216

1.356

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

2.8331

Band Gap (HSE, eV)

3.8203

Ionization Energy (HSE, eV)

-7.703

Electron Affinity (HSE, eV)

-3.882

Effective Mass of Electron Max. (m0)

1.201

Effective Mass of Electron Min. (m0)

0.703

Effective Mass of Hole Max. (m0)

66.953

Effective Mass of Hole Min. (m0)

0.384

Location of Valence Band Maximum

[0.093750, 0.093750]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-NdBr3_Pmmn.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-NdBr3_Pmmn.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Br-NdBr3_Pmmn.png ../_images/BAND_PDOS_Nd-NdBr3_Pmmn.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-NdBr3_Pmmn.png

4. Optical Spectrums (HSE)

../_images/Optical-NdBr3_Pmmn.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-NdBr3_Pmmn.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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