Crystal Structure:
CdS (cubic) |
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CIF Source:
American Mineralogist 40 (1955) 555-559
Hawleyite, isometric cadmium sulphide, a new mineral
_database_code_amcsd 0000070
http://rruff.geo.arizona.edu/AMS/download.php?id=00160.cif&down=cif
Simulated Powder XRD using VESTA:
X-Ray Wavelength: 1.54059 Angstrom
Simulation 1: GGA
Pseudopotential Used:
Cd.pbe-spn-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: 68 Ry
Charge Density Energy Cutoff: 800 Ry
k – mesh: 8x8x8
Run Type: GGA-PBE
Total Energy vs Cutoff:
Cutoff(Ry) Total Energy(Ry)
25 -1421.90990425
30 -1428.12625840
35 -1430.67551770
40 -1431.73404569
45 -1432.18601875
48 -1432.32316633
50 -1432.38156848
55 -1432.45929732
60 -1432.48655543
65 -1432.49318367
68 -1432.49382666
Optimized Coordinates and Lattice Parameters:
CELL_PARAMETERS {angstrom}
5.924009 0.000000 0.000000
0.000000 5.924009 0.000000
0.000000 0.000000 5.924009
ATOMIC_POSITIONS {angstrom}
Cd 0.000000 0.000000 0.000000
Cd 0.000000 2.962005 2.962005
Cd 2.962005 0.000000 2.962005
Cd 2.962005 2.962005 0.000000
S 1.481002 1.481002 1.481002
S 1.481002 4.443007 4.443007
S 4.443007 1.481002 4.443007
S 4.443007 4.443007 1.481002
Bandstructure:
Band-gap: 1.05 eV
Density of States(DOS):
Input Files:
CdS (cubic) 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/ftp/arxiv/papers/1011/1011.1311.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.