CrO2 - P-6m2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Hexagonal

Lattice Constant a (Å)

2.624

Lattice Constant b (Å)

2.624

Space Group

P-6m2

Formation Energy (eV/f.u.)

-5.1575

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

223.524

74.097

0.000

yy

74.097

223.524

0.000

zz

0.000

0.000

74.714

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.005026

-0.001666

0.000000

yy

-0.001666

0.005026

0.000000

zz

0.000000

0.000000

0.013384

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-CrO2_P-6m2.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

198.961

198.962

1.000

Shear Modulus (N/m)

74.713

74.714

1.000

Poisson’s Ratio

0.331

0.331

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

148.810

148.810

1.000

Shear Modulus (N/m)

74.714

74.714

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

0.3905

Band Gap (HSE, eV)

0.9261

Ionization Energy (HSE, eV)

-8.360

Electron Affinity (HSE, eV)

-7.357

Effective Mass of Electron Max. (m0)

3.465

Effective Mass of Electron Min. (m0)

2.785

Effective Mass of Hole Max. (m0)

1.458

Effective Mass of Hole Min. (m0)

1.114

Location of Valence Band Maximum

[0.000000, 0.000000]

Location of Conduction Band Minimum

[0.333333, 0.333333]

3.1 Global Band Structure (PBE)

../_images/3D_band-CrO2_P-6m2.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-CrO2_P-6m2.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Cr-CrO2_P-6m2.png ../_images/BAND_PDOS_O-CrO2_P-6m2.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-CrO2_P-6m2.png

4. Optical Spectrums (HSE)

../_images/Optical-CrO2_P-6m2.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-CrO2_P-6m2.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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