Crystal Structure:

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:

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

Manas Sharma

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.

manas.bragitoff.com/