SrO2 - P4/mmm

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Square

Lattice Constant a (Å)

3.466

Lattice Constant b (Å)

3.466

Space Group

P4/mmm

Formation Energy (eV/f.u.)

-5.4905

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

80.024

27.954

0.000

yy

27.954

80.024

0.000

zz

0.000

0.000

25.845

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.014233

-0.004972

0.000000

yy

-0.004972

0.014233

0.000000

zz

0.000000

0.000000

0.038692

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-SrO2_P4^mmm.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

69.912

70.259

1.005

Shear Modulus (N/m)

25.845

26.035

1.007

Poisson’s Ratio

0.349

0.353

1.009

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

53.989

53.989

1.005

Shear Modulus (N/m)

25.940

25.940

1.007

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

2.9614

Band Gap (HSE, eV)

4.7539

Ionization Energy (HSE, eV)

-5.940

Electron Affinity (HSE, eV)

-1.186

Effective Mass of Electron Max. (m0)

23.836

Effective Mass of Electron Min. (m0)

1.059

Effective Mass of Hole Max. (m0)

4.969

Effective Mass of Hole Min. (m0)

1.952

Location of Valence Band Maximum

[0.000000, 0.000000]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-SrO2_P4^mmm.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-SrO2_P4^mmm.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Sr-SrO2_P4^mmm.png ../_images/BAND_PDOS_O-SrO2_P4^mmm.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-SrO2_P4^mmm.png

4. Optical Spectrums (HSE)

../_images/Optical-SrO2_P4^mmm.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-SrO2_P4^mmm.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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