ZrO2 - P2

Retrun to Menu

1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Rectangular

Lattice Constant a (Å)

3.281

Lattice Constant b (Å)

5.684

Space Group

P2

Formation Energy (eV/f.u.)

-9.5172

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

157.004

38.198

0.000

yy

38.198

156.807

0.000

zz

0.000

0.000

59.509

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.006771

-0.001649

0.000000

yy

-0.001649

0.006779

0.000000

zz

0.000000

0.000000

0.016804

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-ZrO2_P2_1^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

147.514

147.855

1.002

Shear Modulus (N/m)

59.354

59.509

1.003

Poisson’s Ratio

0.242

0.244

1.006

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

97.552

97.552

1.002

Shear Modulus (N/m)

59.431

59.431

1.003

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

4.4050

Band Gap (HSE, eV)

6.0770

Ionization Energy (HSE, eV)

-8.960

Electron Affinity (HSE, eV)

-2.883

Effective Mass of Electron Max. (m0)

2.303

Effective Mass of Electron Min. (m0)

0.310

Effective Mass of Hole Max. (m0)

3.573

Effective Mass of Hole Min. (m0)

1.163

Location of Valence Band Maximum

[0.166667, 0.166667]

Location of Conduction Band Minimum

[0.333333, 0.333333]

3.1 Global Band Structure (PBE)

../_images/3D_band-ZrO2_P2_1^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-ZrO2_P2_1^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Zr-ZrO2_P2_1^m.png ../_images/BAND_PDOS_O-ZrO2_P2_1^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-ZrO2_P2_1^m.png

4. Optical Spectrums (HSE)

../_images/Optical-ZrO2_P2_1^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-ZrO2_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.

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.