Crystal Structure:

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

Manas Sharma

PhD 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 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.