BaTe2O6 - Pmma

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2C6

Crystal System

Rectangular

Lattice Constant a (Å)

5.827

Lattice Constant b (Å)

7.434

Space Group

Pmma

Formation Energy (eV/f.u.)

-10.5735

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

118.417

27.011

0.000

yy

27.011

99.303

0.000

zz

0.000

0.000

35.371

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.009003

-0.002449

0.000000

yy

-0.002449

0.010736

0.000000

zz

0.000000

0.000000

0.028272

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-BaTe2O6_Pmma.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

91.034

111.070

1.220

Shear Modulus (N/m)

35.371

40.588

1.148

Poisson’s Ratio

0.228

0.314

1.378

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

67.935

67.378

1.220

Shear Modulus (N/m)

38.148

37.801

1.148

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

1.8959

Band Gap (HSE, eV)

3.0260

Ionization Energy (HSE, eV)

-4.813

Electron Affinity (HSE, eV)

-1.794

Effective Mass of Electron Max. (m0)

12.753

Effective Mass of Electron Min. (m0)

0.683

Effective Mass of Hole Max. (m0)

112.933

Effective Mass of Hole Min. (m0)

-17.499

Location of Valence Band Maximum

[0.500000, 0.500000]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-BaTe2O6_Pmma.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-BaTe2O6_Pmma.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Ba-BaTe2O6_Pmma.png ../_images/BAND_PDOS_O-BaTe2O6_Pmma.png ../_images/BAND_PDOS_Te-BaTe2O6_Pmma.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-BaTe2O6_Pmma.png

4. Optical Spectrums (HSE)

../_images/Optical-BaTe2O6_Pmma.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-BaTe2O6_Pmma.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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