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a hard example ;-)

DFT-computed elastic constants can sometimes be sufficient to predict very useful materials properties, prior to experiment, as this video will illustrate. From the (optional) tasks, you will conclude that you are able to generate a crystal structure from the information that is typically available in papers, and you will observe that you are able to do all the DFT calculations that the authors of this paper made in 2001 to get published in Nature.

Optional further reading: this paper in Nature Computational Materials documents further progress in the computational search for hard materials, using DFT in combination with machine learning.

mandatory task

Use the crystallographic information given in the video (caption of the picture) to construct a cif file for TiO2 in the cotunnite structure. (the Wyckoff position information from the Bilbao Server might be useful). If you meet any issue, please report it in the forum underneath. If you don’t experience problems, you don’t need to report this. In either case, feel free to answer questions raised by your fellow students.

optional task

Use your favourite DFT code to determine the E(V)-curve of TiO2 in the cotunnite structure. Fit an equation of state through it, and determine the bulk modulus. Compare with the value given in the video/paper. Please report any issues or questions in the forum.

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