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/

[wpedon id="7041" align="center"]

One thought on “ZnS (cubic) – DFT Study

Leave a Reply

Your email address will not be published. Required fields are marked *

This site uses Akismet to reduce spam. Learn how your comment data is processed.