The ab initio calculation of quasiparticle (QP) energies is a technically and
computationally challenging problem. In condensed matter physics the most
widely used approach to determine QP energies is the GW approximation. Although
the GW method has been widely applied to many typical semiconductors and
insulators, its application to more complex compounds such as transition metal
oxide perovskites has been comparatively rare, and its proper use is not well
established from a technical point of view. In this work, we have applied the
single-shot G0W0 method to a representative set of transition metal oxide
perovskites including 3d (SrTiO3, LaScO3, SrMnO3, LaTiO3, LaVO3, LaCrO3,
LaMnO3, and LaFeO3), 4d (SrZrO3, SrTcO3, and Ca2RuO4) and 5d (SrHfO3, KTaO3 and
NaOsO3) compounds with different electronic configurations, magnetic orderings,
structural characteristics and bandgaps ranging from 0.1 to 6.1 eV. We discuss
the proper procedure to obtain well converged QP energies and accurate bandgaps
within single-shot G0W0 by comparing the conventional approach based on an
incremental variation of a specific set of parameters (number of bands, energy
cutoff for the plane-wave expansion and number of k-points and the basis-set
extrapolation scheme [Phys. Rev. B 90, 075125 (2014)]. In addition, we have
inspected the difference between the adoption of norm-conserving and ultrasoft
potentials in GW calculations. A minimal statistical analysis indicates that
the correlation of the GW data with the DFT gap is more robust than the
correlation with the experimental gaps; moreover we identify the static
dielectric constant as alternative useful parameter for the approximation of GW
gap in high-throughput automatic procedures. Finally, we compute the QP band
structure and spectra within the random phase approximation and compare the
results with available experimental data.Comment: Physical Review Materials, accepte
