Crystal Structure:
CdS (Wurtzite) |
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CIF Source:
Ulrich F, Zachariasen W
Zeitschrift fur Kristallographie 62 (1925) 260-273
Ueber die Kristallstruktur des alpha- und $-beta Cd S, sowie des
Wurtzits.
_cod_database_code 1011054
_database_code_amcsd 0017955
http://rruff.geo.arizona.edu/AMS/download.php?id=12088.cif&down=cif
Simulated Powder XRD using VESTA:
X-Ray Wavelength: 1.54059 Angstrom
Simulation 1: GGA
Pseudopotential Used:
Cd.pbe-n-rrkjus_psl.1.0.0.UPF
S.pbe-nl-rrkjus_psl.1.0.0.UPF
PP Type: Ultrasoft
Exchange Correlation Functional: PBE-GGA
Non-linear core corrections are used.
Wavefunction Energy Cutoff: 40 Ry
Charge Density Energy Cutoff: 440 Ry
k – mesh: 8x8x8
Run Type: GGA-PBE
Total Energy vs Cutoff:
Cutoff(Ry) Total Energy(Ry)
25 -242.21074772
30 -242.76744591
35 -242.82833344
40 -242.82984026
42 -242.83090181
45 -242.83403075
50 -242.83980923
55 -242.84302578
Optimized Coordinates and Lattice Parameters:
CELL_PARAMETERS {angstrom}
4.201514 0.000007 0.000001
-2.100751 3.638607 -0.000001
0.000001 -0.000002 6.842562
ATOMIC_POSITIONS {angstrom}
Cd1 -0.000009 2.425756 6.838208
Cd1 2.100752 1.212894 3.416927
S1 -0.000008 2.425757 2.570314
S1 2.100752 1.212891 5.991596
Bandstructure:
highest occupied, lowest unoccupied level (ev): 4.9390 6.0375
Band-gap: 1.0985 eV
Density of States(DOS):
Input Files:
CdS (wurtzite) Input files for Quantum Espresso
Acknowledgements:
I acknowledge the use of the following tools and packages in order to produce the above simulations.
Quantum Espresso(for DFT based simulations): http://www.quantum-espresso.org/
BURAI(for visualization and as a GUI for QE): http://nisihara.wixsite.com/burai
VESTA(for visualization and XRD simulations): http://jp-minerals.org/vesta/en/
References and Resources
https://arxiv.org/pdf/1312.4272.pdf
http://www.sciencedirect.com/science/article/pii/S0038109814000775
http://iopscience.iop.org/article/10.1088/1674-4926/38/7/073001/meta
http://citeseerx.ist.psu.edu/viewdoc/download?doi=10.1.1.752.8420&rep=rep1&type=pdf
Ph.D. researcher at Friedrich-Schiller University Jena, Germany. I’m a physicist specializing in computational material science. I write efficient codes for simulating light-matter interactions at atomic scales. I like to develop Physics, DFT, and Machine Learning related apps and software from time to time. Can code in most of the popular languages. I like to share my knowledge in Physics and applications using this Blog and a YouTube channel.
I am a research scholar from India and totally new to DFT. I work of fractal analysis of thin films. I am doing a study where I want to correlate fractal parameters and band structure of Lead doped Cadmium sulfide.
I want to plot the band structure for Lead content of 0.5 and 0.75 in CdS.
Can you kindly guide me on this. I have BURAI in my laptop.
I shall be thankful to you.