CdS (Wurtzite) – DFT Study

Crystal Structure:

CdS (Wurtzite)


CIF Source:
Ulrich F, Zachariasen W
Zeitschrift fur Kristallographie 62 (1925) 260-273
Ueber die Kristallstruktur des alpha- und $-beta Cd S, sowie des
_cod_database_code 1011054
_database_code_amcsd 0017955

Simulated Powder XRD using VESTA:

X-Ray Wavelength: 1.54059 Angstrom

XRD Pattern Simulation of CdS (Wurtzite)

Simulation 1: GGA

Pseudopotential Used:

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:


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


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 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


I acknowledge the use of the following tools and packages in order to produce the above simulations.
Quantum Espresso(for DFT based simulations):
BURAI(for visualization and as a GUI for QE):
VESTA(for visualization and XRD simulations):

References and Resources

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.
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One thought on “CdS (Wurtzite) – DFT Study

  1. I am a research scholar from India and totally new to DFT. I work of fractal analysis of thin films. I am doing a study where I want to correlate fractal parameters and band structure of Lead doped Cadmium sulfide.
    I want to plot the band structure for Lead content of 0.5 and 0.75 in CdS.

    Can you kindly guide me on this. I have BURAI in my laptop.

    I shall be thankful to you.

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