Crystal Structure:
ZnO Hexagonal |
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CIF Source:
Kihara K, Donnay G
The Canadian Mineralogist 23 (1985) 647-654
Anharmonic thermal vibrations in ZnO
Model: 2-c, at T = 293 K
_database_code_amcsd 0005203
http://rruff.geo.arizona.edu/AMS/download.php?id=05907.cif&down=cif
Simulated Powder XRD using VESTA:
X-Ray Wavelength: 1.54059 Angstrom
Simulation 1: GGA
Pseudopotential Used:
Zn.pbe-spn-rrkjus_psl.1.0.0.UPF
O.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: 70 Ry
Charge Density Energy Cutoff: 850 Ry
k – mesh: 8x8x8
Run Type: GGA-PBE
Total Energy vs Cutoff:
Cutoff(Ry) Total Energy(Ry)
15 -834.14503589
20 -907.97546828
25 -945.82427071
30 -962.35578625
35 -969.03731866
40 -971.65236018
45 -972.61447046
50 -972.94918872
55 -973.04900924
60 -973.07375320
65 -973.07996616
70 -973.08474079
71 -973.08587488
72 -973.08708093
73 -973.08834028
74 -973.08963858
75 -973.09097622
80 -973.09758852
Optimized Coordinates and Lattice Parameters:
CELL_PARAMETERS {angstrom}
3.267311 0.000003 0.000000
-1.633653 2.829570 0.000000
0.000000 0.000000 5.273399
ATOMIC_POSITIONS {angstrom}
Zn -0.000007 1.886394 0.007683
Zn 1.633648 0.943206 2.644383
O -0.000007 1.886394 2.007282
O 1.633649 0.943207 4.643982
Bandstructure:
Band-gap = 0.7757 eV
highest occupied, lowest unoccupied level (ev): 8.5018 9.2775
Density of States(DOS):
Input Files:
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
http://www.sciencedirect.com/science/article/pii/S1018363915000215
http://www.sciencedirect.com/science/article/pii/S0927025617303361
https://arxiv.org/pdf/1703.02496.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.
Dear Manas Sharma,
Thank you very much for your ZnO study, it’s really helpful, I have a question, why we got Band-gap = 0.7757 eV so far from the experimental value 3.3 eV?
Dear Manas Sharma,
I would like to thank u very much for this work, it’s really helpful, but I have a question, why did we get a Band-gap = 0.7757 eV so far from the experimental value 3.3Ev?
Congratulations on the Work!
thanks a lot clean work