CdS (Wurtzite) – DFT Study

Crystal Structure:

CdS (Wurtzite)

About/Help

CIF Source:
Ulrich F, Zachariasen W
Zeitschrift fur Kristallographie 62 (1925) 260-273
Ueber die Kristallstruktur des alpha- und $-beta Cd S, sowie des
Wurtzits.
_cod_database_code 1011054
_database_code_amcsd 0017955
http://rruff.geo.arizona.edu/AMS/download.php?id=12088.cif&down=cif

Simulated Powder XRD using VESTA:

X-Ray Wavelength: 1.54059 Angstrom

XRD Pattern Simulation of CdS (Wurtzite)

Simulation 1: GGA

Pseudopotential Used:
Cd.pbe-n-rrkjus_psl.1.0.0.UPF
S.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: 40 Ry
Charge Density Energy Cutoff: 440 Ry
k – mesh: 8x8x8
Run Type: GGA-PBE

Total Energy vs Cutoff:

Cutoff(Ry)       Total Energy(Ry)

25                      -242.21074772
30                     -242.76744591
35                     -242.82833344
40                     -242.82984026
42                     -242.83090181
45                     -242.83403075
50                     -242.83980923
55                     -242.84302578

 

Optimized Coordinates and Lattice Parameters:

CELL_PARAMETERS {angstrom}

4.201514      0.000007     0.000001
-2.100751     3.638607     -0.000001
0.000001     -0.000002     6.842562

ATOMIC_POSITIONS {angstrom}

Cd1     -0.000009     2.425756     6.838208
Cd1     2.100752     1.212894     3.416927
S1      -0.000008     2.425757     2.570314
S1       2.100752     1.212891     5.991596

Bandstructure:

Bandstructure along high symmetry points of CdS (Wurtzite)

highest occupied, lowest unoccupied level (ev):          4.9390      6.0375

Band-gap: 1.0985 eV

Density of States(DOS):

Total and projected density of states (DOS) of CdS Wurtzite

Input Files:

CdS (wurtzite) Input files for Quantum Espresso

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

https://arxiv.org/pdf/1312.4272.pdf

http://www.sciencedirect.com/science/article/pii/S0038109814000775

http://iopscience.iop.org/article/10.1088/1674-4926/38/7/073001/meta

http://citeseerx.ist.psu.edu/viewdoc/download?doi=10.1.1.752.8420&rep=rep1&type=pdf

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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