ZnO (Hexagonal) – DFT Study

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

Powder XRD pattern of ZnO(Hexagonal) simulated using VESTA

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:

ZnO-Wurtzite Bandstructure along High-Symmetry points

Band-gap = 0.7757 eV
highest occupied, lowest unoccupied level (ev):              8.5018          9.2775

Density of States(DOS):

Total and Projected DOS of ZnO (Wurtzite)

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

PhD researcher at Friedrich-Schiller University Jena, Germany. I'm a physicist specializing in theoretical, computational and experimental condensed matter physics. I like to develop Physics related apps and softwares from time to time. Can code in most of the popular languages. Like to share my knowledge in Physics and applications using this Blog and a YouTube channel.



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