NdBrO - P4/nmm¶

1. Structure Summary¶

Last Updated	2022-12-09
Crystal Prototype	ABC
Crystal System	Square
Lattice Constant a (Å)	3.999
Lattice Constant b (Å)	3.999
Space Group	P4/nmm
Formation Energy (eV/f.u.)	-8.4985

2. Mechanical Properties (PBE)¶

2.1 Stiffness Tensors¶

C_ij (N/m)	xx	yy	zz
xx	98.720	20.066	0.000
yy	20.066	98.720	0.000
zz	0.000	0.000	35.847

2.2 Compliance Tensors¶

S_ij (m/N)	xx	yy	zz
xx	0.010566	-0.002148	0.000000
yy	-0.002148	0.010566	0.000000
zz	0.000000	0.000000	0.027896

2.3 Orientation-Dependent Mechanical Properties¶

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal¶

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	89.419	94.641	1.058
Shear Modulus (N/m)	35.847	39.327	1.097
Poisson’s Ratio	0.203	0.247	1.216

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal¶

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	59.393	59.393	1.058
Shear Modulus (N/m)	37.587	37.506	1.097

3. Fundmental Electronic Properties¶

Band Character	Indirect
Band Gap (PBE, eV)	4.7724
Band Gap (HSE, eV)	5.9910
Ionization Energy (HSE, eV)	-8.113
Electron Affinity (HSE, eV)	-2.122
Effective Mass of Electron Max. (m₀)	0.757
Effective Mass of Electron Min. (m₀)	0.513
Effective Mass of Hole Max. (m₀)	3.880
Effective Mass of Hole Min. (m₀)	0.875
Location of Valence Band Maximum	[0.000000, 0.000000]
Location of Conduction Band Minimum	[0.312500, 0.312500]

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_Nd-NdBrO_P4^nmm.png

../_images/BAND_PDOS_Br-NdBrO_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-NdBrO_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¶

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