CaClF - P4/nmm¶

1. Structure Summary¶

Last Updated	2022-12-09
Crystal Prototype	ABC
Crystal System	Square
Lattice Constant a (Å)	3.778
Lattice Constant b (Å)	3.778
Space Group	P4/nmm
Formation Energy (eV/f.u.)	-10.9109

2. Mechanical Properties (PBE)¶

2.1 Stiffness Tensors¶

C_ij (N/m)	xx	yy	zz
xx	70.822	11.528	0.000
yy	11.528	70.822	0.000
zz	0.000	0.000	20.185

2.2 Compliance Tensors¶

S_ij (m/N)	xx	yy	zz
xx	0.014504	-0.002361	0.000000
yy	-0.002361	0.014504	0.000000
zz	0.000000	0.000000	0.049542

2.3 Orientation-Dependent Mechanical Properties¶

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal¶

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	54.180	68.946	1.273
Shear Modulus (N/m)	20.185	29.647	1.469
Poisson’s Ratio	0.163	0.342	2.102

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal¶

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	41.175	41.175	1.273
Shear Modulus (N/m)	24.916	24.018	1.469

3. Fundmental Electronic Properties¶

Band Character	Indirect
Band Gap (PBE, eV)	6.0906
Band Gap (HSE, eV)	7.6065
Ionization Energy (HSE, eV)	-9.177
Electron Affinity (HSE, eV)	-1.569
Effective Mass of Electron Max. (m₀)	19.911
Effective Mass of Electron Min. (m₀)	0.591
Effective Mass of Hole Max. (m₀)	161.634
Effective Mass of Hole Min. (m₀)	1.203
Location of Valence Band Maximum	[0.285714, 0.285714]
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_Ca-CaClF_P4^nmm.png

../_images/BAND_PDOS_Cl-CaClF_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-CaClF_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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