TiO2 - P2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Rectangular

Lattice Constant a (Å)

3.002

Lattice Constant b (Å)

5.195

Space Group

P2

Formation Energy (eV/f.u.)

-8.7957

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

151.169

32.786

0.000

yy

32.786

131.410

0.000

zz

0.000

0.000

50.461

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.006994

-0.001745

0.000000

yy

-0.001745

0.008045

0.000000

zz

0.000000

0.000000

0.019817

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-TiO2_P2_1^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

124.131

142.989

1.152

Shear Modulus (N/m)

50.461

53.971

1.070

Poisson’s Ratio

0.217

0.266

1.228

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

87.038

86.588

1.152

Shear Modulus (N/m)

52.356

52.157

1.070

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

2.8437

Band Gap (HSE, eV)

4.4480

Ionization Energy (HSE, eV)

-9.431

Electron Affinity (HSE, eV)

-4.983

Effective Mass of Electron Max. (m0)

34.555

Effective Mass of Electron Min. (m0)

0.999

Effective Mass of Hole Max. (m0)

1.501

Effective Mass of Hole Min. (m0)

0.679

Location of Valence Band Maximum

[0.058823, 0.058823]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-TiO2_P2_1^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-TiO2_P2_1^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Ti-TiO2_P2_1^m.png ../_images/BAND_PDOS_O-TiO2_P2_1^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-TiO2_P2_1^m.png

4. Optical Spectrums (HSE)

../_images/Optical-TiO2_P2_1^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-TiO2_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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