RbLiS - P4/nmm

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1. Structure Summary

Last Updated

2022-12-09

Crystal Prototype

ABC

Crystal System

Square

Lattice Constant a (Å)

4.331

Lattice Constant b (Å)

4.331

Space Group

P4/nmm

Formation Energy (eV/f.u.)

-3.1479

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

36.632

1.393

0.000

yy

1.393

36.632

0.000

zz

0.000

0.000

18.872

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.027338

-0.001040

0.000000

yy

-0.001040

0.027338

0.000000

zz

0.000000

0.000000

0.052989

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-RbLiS_P4^nmm.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

36.579

37.884

1.036

Shear Modulus (N/m)

17.619

18.872

1.071

Poisson’s Ratio

0.004

0.038

10.254

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

19.012

19.012

1.036

Shear Modulus (N/m)

18.246

18.224

1.071

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

1.6179

Band Gap (HSE, eV)

1.9794

Ionization Energy (HSE, eV)

-2.607

Electron Affinity (HSE, eV)

-0.628

Effective Mass of Electron Max. (m0)

0.767

Effective Mass of Electron Min. (m0)

0.761

Effective Mass of Hole Max. (m0)

1.732

Effective Mass of Hole Min. (m0)

1.369

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-RbLiS_P4^nmm.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-RbLiS_P4^nmm.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Rb-RbLiS_P4^nmm.png ../_images/BAND_PDOS_Li-RbLiS_P4^nmm.png ../_images/BAND_PDOS_S-RbLiS_P4^nmm.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-RbLiS_P4^nmm.png

4. Optical Spectrums (HSE)

../_images/Optical-RbLiS_P4^nmm.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-RbLiS_P4^nmm.png

References

Note

For more details of this database, please refer to the following reference.

[1] V. Wang, G. Tang, Y.-C. Liu, R.-T. Wang, H. Mizuseki, Y. Kawazeo, J. Nara, W.-T. Geng, High-Throughput Computational Screening of Two-Dimensional Semiconductors, Journal of Physical Chemistry Letters 13, 11581 (2022).

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