CdS (cubic) – DFT Study

Crystal Structure:

CdS (cubic)

About/Help

CIF Source:
American Mineralogist 40 (1955) 555-559
Hawleyite, isometric cadmium sulphide, a new mineral
_database_code_amcsd 0000070

http://rruff.geo.arizona.edu/AMS/download.php?id=00160.cif&down=cif

Simulated Powder XRD using VESTA:

X-Ray Wavelength: 1.54059 Angstrom

Simulation 1: GGA

Pseudopotential Used:
Cd.pbe-spn-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: 68 Ry
Charge Density Energy Cutoff: 800 Ry
k – mesh: 8x8x8
Run Type: GGA-PBE

Total Energy vs Cutoff:

Cutoff(Ry)       Total Energy(Ry)

25                    -1421.90990425
30                    -1428.12625840
35                    -1430.67551770
40                    -1431.73404569
45                    -1432.18601875
48                    -1432.32316633
50                    -1432.38156848
55                    -1432.45929732
60                    -1432.48655543
65                    -1432.49318367
68                    -1432.49382666

Convergence of cutoff energy

Optimized Coordinates and Lattice Parameters:

CELL_PARAMETERS {angstrom}

5.924009      0.000000      0.000000
0.000000      5.924009      0.000000
0.000000      0.000000      5.924009

ATOMIC_POSITIONS {angstrom}

Cd       0.000000       0.000000       0.000000
Cd       0.000000       2.962005       2.962005
Cd       2.962005       0.000000       2.962005
Cd       2.962005       2.962005       0.000000
S       1.481002       1.481002       1.481002
S       1.481002       4.443007       4.443007
S       4.443007       1.481002       4.443007
S       4.443007       4.443007       1.481002

Bandstructure:

CdS (cubic) bandstructure along high symmetry points

Band-gap: 1.05 eV

Density of States(DOS):

Total and Projected Density of States of CdS (cubic)

Input Files:

CdS (cubic) 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/ftp/arxiv/papers/1011/1011.1311.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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