We have submitted a paper to Electronic Structure which tests the accuracy of CONQUEST PAO basis sets by comparing the charge density to fully converged plane wave results (from the Abinit code). We explore soft-mode distortions in PbTiO3 (PTO), PbZrO3 (PZO) and PZT. We find that DZP and TZTP basis sets give excellent comparisons and are reliable, and show an example plot below. The paper is available on arXiv.
The charge density difference between PAO calculations and plane-waves for increasing PAO basis set size for cubic PTO (a) and cubic PZO (b). For each case, we display the full 3d isosurfaces and slices through the PbO and BO2 planes. Isosurfaces are plotted at the +0.10 (dark red), +0.020 (light red) and -0.020 (blue) electrons/A3 levels.
This entry was posted on 2020/4/6.