Crystal Structure:
| CdSe (wurtzite) |
|
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CIF Source:
Wyckoff, R. W. G.
Second edition. Interscience Publishers, New York, New York Note: wurtzite structure
Crystal Structures, 1963, 1, 85-237
http://www.crystallography.net/cod/9008863.html
Simulated Powder XRD using VESTA:
X-Ray Wavelength: 1.54059 Angstrom
Simulation 1: GGA
Pseudopotential Used:
Cd.pbe-n-rrkjus_psl.1.0.0.UPF
Se.pbe-n-rrkjus_psl.1.0.0.UPF
PP Type: Ultrasoft
Exchange Correlation Functional: PBE-GGA
Non-linear core corrections are used.
Wavefunction Energy Cutoff: 37 Ry
Charge Density Energy Cutoff: 407 Ry
k – mesh: 8x8x8
Run Type: GGA-PBE
Total Energy vs Cutoff:
Cutoff(Ry) Total Energy(Ry)
25 -241.96956752
30 -242.52844859
35 -242.58862583
37 -242.58993027
40 -242.58994385
Optimized Coordinates and Lattice Parameters:
CELL_PARAMETERS {angstrom}
4.379085 0.000000 -0.000001
-2.189542 3.792398 0.000001
-0.000001 0.000001 7.145460
ATOMIC_POSITIONS {angstrom}
Cd -0.000009 2.528285 0.032351
Cd 2.189531 1.264152 3.605080
Se -0.000013 2.528286 2.718652
Se 2.189532 1.264155 6.291382
Bandstructure:
highest occupied, lowest unoccupied level (ev): 4.6761 5.2267
Band-gap = 0.5506 eV
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
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.