Strong pressure dependence of the valence band maximum in tetragonal ZrO2

This dataset will serve the publication of a work on

Strong pressure dependence of the valence band maximum in tetragonal ZrO2

The archive only includes the resulting files from the workflow leading to such work. the analysis tools can be found at:

https://github.com/mdforti/ZrO2-Notebookos-Newpot

The file tree is somewhat complicated but we think it will be clear. several folders are available, ZrO2-$factor where factor is the scale factor applied to the prototype unit cell.

Inside each folder, you will find several subfolders, each of them for the different parts of the calculation.

RLX2dir corresponding to the relaxation at constant volume.

TOTEN_5dir has the calculation of the DOS at high resolution, and the vaspruns and EIGENVALS there are used for BS energy isosurfaces construction.

BANDSdir saves the calculation for the complete band structure for a standard k-path.

ABANDSdir, ZBANDSdir, MBANDSdir, TBANDSdir and NSMBANDSdir save the results for the individual k-paths around each of the VBM candidates.

We kindly acknowledge the partial support of ANPCyT - Argentina through grants  PICT-2018-01671 and PICT-2018-02366.