All-electron quasi-particle self-consistent $GW$ band structures for SrTiO${}_3$ including lattice polarization corrections in different phase

Abstract

The electronic band structure of SrTiO${}_3$ is investigated in the all-electron QS$GW$ approximation. Unlike previous pseudopotential based QS$GW$ or single-shot $G_0{W}_0$ calculations, the gap is found to be significantly overestimated compared to experiment. After putting in a correction for the underestimate of the screening by the random phase approximation in terms of a 0.8$\Sigma$ approach, the gap is still overestimated. The 0.8$\Sigma$ approach is discussed and justified in terms of various recent literature results including electron-hole corrections. Adding a lattice polarization correction (LPC) in the $\mathbf{q}\to 0$ limit for the screening of $W$, agreement with experiment is recovered. The LPC is alternatively estimated using a polaron model. We apply our approach to the cubic and tetragonal phases as well as a hypothetical layered post-perovskite structure and find that the LDA (local density approximation) to $GW$ gap correction is almost independent of structure.

arXiv comment9 pages, 4 figures

References in corpus (17)

• Quasiparticle Self-Consistent GW Theory
• Quasiparticle self-consistent $GW$ method; a basis for the independent-particle approximation
• Efficient implementation of the GW approximation within the all-electron FLAPW method
• Ab-initio Prediction of Conduction Band Spin Splitting in Zincblende Semiconductors
• Efficacy of the DFT+U formalism for modeling hole polarons in perovskite oxides
• Electronic structure of Na, K, Si, and LiF from self-consistent solution of Hedin's equations including vertex corrections
• Structural properties and quasiparticule energies of cubic SrO, MgO and SrTiO3
• Self-consistent solution of Hedin's equations: semiconductors/insulators
• Maximally-localized Wannier functions for GW quasiparticles
• Accurate energy bands calculated by the hybrid quasiparticle self-consistent GW method implemented in the ecalj package
• Estimating Excitonic Effects in the Absorption Spectra of Solids: Problems and Insight from a Guided Iteration Scheme
• Strong renormalization of the electronic band gap due to lattice polarization in the GW formalism
• Quasiparticle self-consistent GW method based on the augmented plane-wave and muffin-tin orbital method
• Influence of Fröhlich polaron coupling on renormalized electron bands in polar semiconductors. Results for zincblende GaN
• Lattice polarization effects on the screened Coulomb interaction $W$ of the GW approximation
• Justifying quasiparticle self-consistent schemes via gradient optimization in Luttinger-Ward theory
• Strain-Induced Conduction Band Spin Splitting in GaAs from First Principles Calculations

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