SrHI - P4/nmm

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC

Crystal System

Square

Lattice Constant a (Å)

4.278

Lattice Constant b (Å)

4.278

Space Group

P4/nmm

Formation Energy (eV/f.u.)

-3.0095

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

40.649

-1.012

0.000

yy

-1.012

40.649

0.000

zz

0.000

0.000

17.681

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.024616

0.000613

0.000000

yy

0.000613

0.024616

0.000000

zz

0.000000

0.000000

0.056558

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-SrHI_P4^nmm.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

37.378

40.624

1.087

Shear Modulus (N/m)

17.681

20.831

1.178

Poisson’s Ratio

-0.025

0.057

-2.290

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

19.819

19.819

1.087

Shear Modulus (N/m)

19.256

19.127

1.178

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

3.9774

Band Gap (HSE, eV)

5.0058

Ionization Energy (HSE, eV)

-7.222

Electron Affinity (HSE, eV)

-2.216

Effective Mass of Electron Max. (m0)

40.894

Effective Mass of Electron Min. (m0)

-1.479

Effective Mass of Hole Max. (m0)

0.886

Effective Mass of Hole Min. (m0)

0.774

Location of Valence Band Maximum

[0.133333, 0.133333]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-SrHI_P4^nmm.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-SrHI_P4^nmm.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Sr-SrHI_P4^nmm.png ../_images/BAND_PDOS_H-SrHI_P4^nmm.png ../_images/BAND_PDOS_I-SrHI_P4^nmm.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-SrHI_P4^nmm.png

4. Optical Spectrums (HSE)

../_images/Optical-SrHI_P4^nmm.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-SrHI_P4^nmm.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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