Crystal Structure:
ZnS (Wurtzite) |
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CIF Source:
Ulrich F, Zachariasen W H
Zeitschrift fur Kristallographie 62 (1925) 260-273
Ueber die kristallstruktur des alpha- und beta-CdS, sowie des wurtzits
Locality: synthetic
_database_code_amcsd 0010493
http://rruff.geo.arizona.edu/AMS/download.php?id=12087.cif&down=cif
Simulated Powder XRD using VESTA:
X-Ray Wavelength: 1.54059 Angstrom
Simulation 1: GGA
Pseudopotential Used:
Zn.pbe-dn-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: 43 Ry
Charge Density Energy Cutoff: 473 Ry
k – mesh: 8x8x8
Run Type: GGA-PBE
Total Energy vs Cutoff:
Cutoff(Ry) Total Energy(Ry)
25 -337.89838640
30 -338.63846151
35 -338.77517997
40 -338.78951530
43 -338.78996329
45 -338.79066397
Optimized Coordinates and Lattice Parameters:
CELL_PARAMETERS {angstrom}
3.844996 0.000007 0.000000
-1.922492 3.329854 -0.000001
0.000001 -0.000001 6.299811
ATOMIC_POSITIONS {angstrom}
Zn -0.000009 2.219920 0.000630
Zn 1.922494 1.109974 3.150536
S -0.000007 2.219920 2.361798
S 1.922493 1.109972 5.511704
Bandstructure:
highest occupied, lowest unoccupied level (ev): 5.5547 7.6264
Band-gap: 2.0717 eV
Density of States(DOS):
Input Files:
Input files ZnS wurtzite 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://pubs.rsc.org/en/content/articlelanding/2014/ra/c4ra05960c/unauth
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp04623h/unauth#!divAbstract
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.