Strong pressure dependence of the valence band maximum in tetragonal ZrO2

<p>This dataset will serve the publication of a work on</p> <p><strong>Strong pressure dependence of the valence band maximum in tetragonal ZrO2</strong></p> <p>The archive only includes the resulting files from the workflow leading to such work. the analysis tools can be found at:</p> <p>https://github.com/mdforti/ZrO2-Notebookos-Newpot</p> <p>The file tree is somewhat complicated but we think it will be clear. several folders are available, <code>ZrO2-$factor</code> where <code>factor</code> is the scale factor applied to the prototype unit cell.</p> <p>Inside each folder, you will find several subfolders, each of them for the different parts of the calculation.</p> <ol> <li> <p><code>RLX2dir</code> corresponding to the relaxation at constant volume.</p> </li> <li> <p><code>TOTEN_5dir</code> has the calculation of the DOS at high resolution, and the vaspruns and EIGENVALS there are used for BS energy isosurfaces construction.</p> </li> <li> <p><code>BANDSdir</code> saves the calculation for the complete band structure for a standard k-path.</p> </li> <li> <p><code>ABANDSdir</code>, <code>ZBANDSdir</code>, <code>MBANDSdir</code>, <code>TBANDSdir</code> and <code>NSMBANDSdir</code> save the results for the individual k-paths around each of the VBM candidates.</p> </li> </ol> <p>&nbsp;</p> <p>We kindly acknowledge the partial support of ANPCyT - Argentina through grants&nbsp; PICT-2018-01671 and PICT-2018-02366.</p>