SmBrO - P4/nmm¶

1. Structure Summary¶

Last Updated	2022-12-09
Crystal Prototype	ABC
Crystal System	Square
Lattice Constant a (Å)	3.941
Lattice Constant b (Å)	3.941
Space Group	P4/nmm
Formation Energy (eV/f.u.)	-8.5814

2. Mechanical Properties (PBE)¶

2.1 Stiffness Tensors¶

C_ij (N/m)	xx	yy	zz
xx	104.195	21.435	0.000
yy	21.435	104.195	0.000
zz	0.000	0.000	37.434

2.2 Compliance Tensors¶

S_ij (m/N)	xx	yy	zz
xx	0.010022	-0.002062	0.000000
yy	-0.002062	0.010022	0.000000
zz	0.000000	0.000000	0.026714

2.3 Orientation-Dependent Mechanical Properties¶

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal¶

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	93.823	99.785	1.064
Shear Modulus (N/m)	37.434	41.380	1.105
Poisson’s Ratio	0.206	0.253	1.231

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal¶

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	62.815	62.815	1.064
Shear Modulus (N/m)	39.407	39.308	1.105

3. Fundmental Electronic Properties¶

Band Character	Direct
Band Gap (PBE, eV)	4.7718
Band Gap (HSE, eV)	5.9773
Ionization Energy (HSE, eV)	-8.135
Electron Affinity (HSE, eV)	-2.158
Effective Mass of Electron Max. (m₀)	0.488
Effective Mass of Electron Min. (m₀)	0.461
Effective Mass of Hole Max. (m₀)	3.512
Effective Mass of Hole Min. (m₀)	1.949
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_Sm-SmBrO_P4^nmm.png

../_images/BAND_PDOS_Br-SmBrO_P4^nmm.png

3.4 Orientation-Dependent effective Masses (PBE)¶

4. Optical Spectrums (HSE)¶

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

../_images/phonon_BAND_LDOS-SmBrO_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).

License¶

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License unless another license is specially mentioned in each web page.