Ba4Sb2O - P4/mmm¶

1. Structure Summary¶

Last Updated	2022-12-09
Crystal Prototype	AB2C4
Crystal System	Square
Lattice Constant a (Å)	5.208
Lattice Constant b (Å)	5.208
Space Group	P4/mmm
Formation Energy (eV/f.u.)	-6.7566

2. Mechanical Properties (PBE)¶

2.1 Stiffness Tensors¶

C_ij (N/m)	xx	yy	zz
xx	117.515	41.518	0.000
yy	41.518	117.515	0.000
zz	0.000	0.000	63.991

2.2 Compliance Tensors¶

S_ij (m/N)	xx	yy	zz
xx	0.009723	-0.003435	0.000000
yy	-0.003435	0.009723	0.000000
zz	0.000000	0.000000	0.015627

2.3 Orientation-Dependent Mechanical Properties¶

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal¶

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	102.847	141.828	1.379
Shear Modulus (N/m)	37.998	63.991	1.684
Poisson’s Ratio	0.108	0.353	3.266

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal¶

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	79.517	79.517	1.379
Shear Modulus (N/m)	50.995	47.683	1.684

3. Fundmental Electronic Properties¶

Band Character	Direct
Band Gap (PBE, eV)	0.4208
Band Gap (HSE, eV)	0.9972
Ionization Energy (HSE, eV)	-3.562
Electron Affinity (HSE, eV)	-2.565
Effective Mass of Electron Max. (m₀)	0.320
Effective Mass of Electron Min. (m₀)	0.231
Effective Mass of Hole Max. (m₀)	0.277
Effective Mass of Hole Min. (m₀)	0.202
Location of Valence Band Maximum	[0.000000, 0.000000]
Location of Conduction Band Minimum	[0.000000, 0.000000]

3.1 Global Band Structure (PBE)¶

3.2 Band Structure and Density of States (PBE)¶

3.3 Projected Band Structure and Density of States (PBE)¶

../_images/BAND_PDOS_Ba-Ba4Sb2O_P4^mmm.png

../_images/BAND_PDOS_O-Ba4Sb2O_P4^mmm.png

../_images/BAND_PDOS_Sb-Ba4Sb2O_P4^mmm.png

3.4 Orientation-Dependent effective Masses (PBE)¶

4. Optical Spectrums (HSE)¶

5. Phonon Spectrum and Density of States (PBE)¶

../_images/phonon_BAND_LDOS-Ba4Sb2O_P4^mmm.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).

License¶

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