4.3 Article

All-electron quasiparticle self-consistent GW band structures for SrTiO3 including lattice polarization corrections in different phases

Journal

PHYSICAL REVIEW MATERIALS
Volume 2, Issue 1, Pages -

Publisher

AMER PHYSICAL SOC
DOI: 10.1103/PhysRevMaterials.2.013807

Keywords

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Funding

  1. US Department of Energy, Office of Science, Basic Energy Sciences [DE-SC0008933]
  2. EPSRC CCP9 Flagship Project [EP/M011631/1]
  3. Simons Foundation
  4. EPSRC [EP/M011631/1] Funding Source: UKRI
  5. Engineering and Physical Sciences Research Council [EP/M011631/1] Funding Source: researchfish

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The electronic band structure of SrTiO3 is investigated in the all-electron quasiparticle self-consistent GW (QSGW) approximation. Unlike previous pseudopotential-based QSGW 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 q -> 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 postperovskite structure and find that the local density approximation (LDA) to GW gap correction is almost independent of structure.

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