HfO2 - P2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Rectangular

Lattice Constant a (Å)

3.244

Lattice Constant b (Å)

5.619

Space Group

P2

Formation Energy (eV/f.u.)

-9.2654

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

163.767

36.152

0.000

yy

36.152

163.747

0.000

zz

0.000

0.000

63.902

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.006419

-0.001417

0.000000

yy

-0.001417

0.006420

0.000000

zz

0.000000

0.000000

0.015649

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-HfO2_P2_1^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

155.766

155.924

1.001

Shear Modulus (N/m)

63.802

63.902

1.002

Poisson’s Ratio

0.220

0.221

1.003

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

99.954

99.954

1.001

Shear Modulus (N/m)

63.852

63.852

1.002

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

4.9109

Band Gap (HSE, eV)

6.5402

Ionization Energy (HSE, eV)

-9.023

Electron Affinity (HSE, eV)

-2.483

Effective Mass of Electron Max. (m0)

3.780

Effective Mass of Electron Min. (m0)

0.175

Effective Mass of Hole Max. (m0)

9.557

Effective Mass of Hole Min. (m0)

1.802

Location of Valence Band Maximum

[0.156250, 0.156250]

Location of Conduction Band Minimum

[0.500000, 0.500000]

3.1 Global Band Structure (PBE)

../_images/3D_band-HfO2_P2_1^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-HfO2_P2_1^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Hf-HfO2_P2_1^m.png ../_images/BAND_PDOS_O-HfO2_P2_1^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-HfO2_P2_1^m.png

4. Optical Spectrums (HSE)

../_images/Optical-HfO2_P2_1^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-HfO2_P2_1^m.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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