ZnS (cubic) – DFT Study

Crystal Structure:

ZnS (Cubic)

About/Help

CIF Source:
American Mineralogist 46 (1961) 1399-1411
Unit-cell edges of natural and synthetic sphalerites
Locality: synthetic
_database_code_amcsd 0000110
http://rruff.geo.arizona.edu/AMS/download.php?id=00200.cif&down=cif

Simulated Powder XRD using VESTA:

X-Ray Wavelength: 1.54059 Angstrom

XRD Pattern simulation of ZnS (cubic) using VESTA

Simulation 1: GGA

Pseudopotential Used:

Zn.pbe-dn-rrkjus_psl.1.0.0.UPF
S.pbe-nl-rrkjus_psl.1.0.0.UPF

Wavefunction Energy Cutoff: 43 Ry
Charge Density Energy Cutoff: 473 Ry
k – mesh: 8x8x8
Run Type: GGA-PBE

Total Energy vs Cutoff:

Cutoff(Ry)       Total Energy(Ry)

25                      -675.79600658
30                     -677.27787004
35                     -677.55108596
40                     -677.58002140
43                     -677.58093776
45                     -677.58235107
46                     -677.58348336
47                     -677.58488913

Optimized Coordinates and Lattice Parameters:

CELL_PARAMETERS {angstrom}

5.441778            0.000000           0.000000
0.000000           5.441778           0.000000
0.000000           0.000000           5.441778

ATOMIC_POSITIONS {angstrom}

Zn           0.000000           0.000000           0.000000
Zn           0.000000           2.720889           2.720889
Zn           2.720889           0.000000           2.720889
Zn           2.720889           2.720889           0.000000
S           1.360446           1.360446           1.360446
S           1.360446           4.081332           4.081332
S           4.081332           1.360446           4.081332
S           4.081332           4.081332           1.360446

Bandstructure:

Bandstrucutre of ZnS (cubic) along high symmetry points

highest occupied, lowest unoccupied level (ev):           5.5514           7.5571

Band Gap= 2.006 eV

Density of States(DOS):

Density of states ZnS (cubic)

Input Files:

Input Files ZnS Cubic 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/

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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