Crystal Structure:
TiO2 (Rutile) |
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CIF Source:
Meagher E P, Lager G A
The Canadian Mineralogist 17 (1979) 77-85
Polyhedral thermal expansion in the TiO2 polymorphs: Refinement
of the crystal structure of rutile and brookite at high temperature
Sample at 600 degrees C
_database_code_amcsd 0005166
4.616 4.616 2.977 90 90 90 P4_2/mnm
http://rruff.geo.arizona.edu/AMS/download.php?id=05870.cif&down=cif
Simulated Powder XRD using VESTA:
X-Ray Wavelength: 1.54059 Angstrom

Simulation 1: GGA
Pseudopotential Used:
Ti.pbe-spn-kjpaw_psl.1.0.0.UPF
O.pbe-n-kjpaw_psl.1.0.0.UPF
PP Type: Ultrasoft
Exchange Correlation Functional: PBE-GGA
Non-linear core corrections are used.
Wavefunction Energy Cutoff: 51 Ry
Charge Density Energy Cutoff: 561 Ry
k – mesh: 8x8x8
Run Type: GGA-PBE
Total Energy vs Cutoff:
Cutoff(Ry) Total Energy(Ry)
30 -534.25360543
35 -534.68616320
40 -534.78130295
45 -534.80017080
50 -534.80392479
51 -534.80436774
53 -534.80522769
55 -534.80611408
Optimized Coordinates and Lattice Parameters:
CELL_PARAMETERS {angstrom}
4.644336 -0.000037 0.000000
-0.000037 4.644336 0.000000
0.000000 0.000000 2.969167
ATOMIC_POSITIONS {angstrom}
Ti 0.000000 0.000000 0.000000
Ti 2.3221 50 2.322150 1.484584
O 1.416216 1.416216 0.000000
O 3.228083 3.228083 0.000000
O 3.738386 0.905913 1.484584
O 0.905913 3.738386 1.484584
Bandstructure:

Band-gap: 1.8 eV (approx.)
Density of States(DOS):

Input Files:
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://en.wikipedia.org/wiki/Rutile
https://www.sciencedirect.com/science/article/pii/S0022369716300452
Hi Mr.Sharma, would you mind sharing me the pseudo file you used especially the O
pbe-n-kjpaw_psl.1.0.0.UPF and probably the download link? I would like to know if thereis the same type of pseudo for N and other atoms.
Many thanks
http://www.quantum-espresso.org/pseudopotentials/ps-library/o
You can find more pseudopotentials here: http://www.quantum-espresso.org/pseudopotentials
and https://dalcorso.github.io/pslibrary/
Hi Mr. Sharma, Could you share the input files for TiO2 rutile for quantum espresso? I could not find it on this page: https://www.bragitoff.com/2017/12/tio2-rutile-dft-study/
There is a section called Input files, but I cannot see/find the link.
Thanks,
Best regards,