GdBr3 - P-1

Retrun to Menu

1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB3

Crystal System

Hexagonal

Lattice Constant a (Å)

6.870

Lattice Constant b (Å)

6.871

Space Group

P-1

Formation Energy (eV/f.u.)

-8.1592

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

19.507

9.461

0.000

yy

9.461

19.507

0.000

zz

0.000

0.000

5.023

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.067031

-0.032511

0.000000

yy

-0.032511

0.067031

0.000000

zz

0.000000

0.000000

0.199084

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-GdBr3_P-1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

14.918

14.918

1.000

Shear Modulus (N/m)

5.023

5.023

1.000

Poisson’s Ratio

0.485

0.485

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

14.484

14.484

1.000

Shear Modulus (N/m)

5.023

5.023

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

3.6565

Band Gap (HSE, eV)

4.7785

Ionization Energy (HSE, eV)

-8.190

Electron Affinity (HSE, eV)

-3.449

Effective Mass of Electron Max. (m0)

0.516

Effective Mass of Electron Min. (m0)

0.456

Effective Mass of Hole Max. (m0)

47.773

Effective Mass of Hole Min. (m0)

1.769

Location of Valence Band Maximum

[0.000000, 0.000000]

Location of Conduction Band Minimum

[0.500000, 0.500000]

3.1 Global Band Structure (PBE)

../_images/3D_band-GdBr3_P-1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-GdBr3_P-1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Br-GdBr3_P-1.png ../_images/BAND_PDOS_Gd-GdBr3_P-1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-GdBr3_P-1.png

4. Optical Spectrums (HSE)

../_images/Optical-GdBr3_P-1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-GdBr3_P-1.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.