TiPbO3 - P4mm

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC3

Crystal System

Square

Lattice Constant a (Å)

3.915

Lattice Constant b (Å)

3.915

Space Group

P4mm

Formation Energy (eV/f.u.)

-10.1568

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

57.989

30.739

0.000

yy

30.739

57.989

0.000

zz

0.000

0.000

37.319

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.023984

-0.012713

0.000000

yy

-0.012713

0.023984

0.000000

zz

0.000000

0.000000

0.026796

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-TiPbO3_P4mm.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

41.695

81.075

1.944

Shear Modulus (N/m)

13.625

37.319

2.739

Poisson’s Ratio

0.086

0.530

6.146

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

44.364

44.364

1.944

Shear Modulus (N/m)

25.472

19.962

2.739

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

2.6861

Band Gap (HSE, eV)

3.7803

Ionization Energy (HSE, eV)

-10.469

Electron Affinity (HSE, eV)

-6.556

Effective Mass of Electron Max. (m0)

0.456

Effective Mass of Electron Min. (m0)

0.441

Effective Mass of Hole Max. (m0)

227.514

Effective Mass of Hole Min. (m0)

1.715

Location of Valence Band Maximum

[0.500000, 0.500000]

Location of Conduction Band Minimum

[0.500000, 0.500000]

3.1 Global Band Structure (PBE)

../_images/3D_band-TiPbO3_P4mm.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-TiPbO3_P4mm.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Ti-TiPbO3_P4mm.png ../_images/BAND_PDOS_Pb-TiPbO3_P4mm.png ../_images/BAND_PDOS_O-TiPbO3_P4mm.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-TiPbO3_P4mm.png

4. Optical Spectrums (HSE)

../_images/Optical-TiPbO3_P4mm.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-TiPbO3_P4mm.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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