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Title: All-electron quasiparticle self-consistent GW band structures for SrTiO 3 including lattice polarization corrections in different phases

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 G0W0 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 0.8Σ approach, the gap is still overestimated. The 0.8Σ 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. Here, 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.
Authors:
 [1] ;  [2] ;  [3] ; ORCiD logo [4]
  1. Univ. of Missouri, Columbia, MO (United States). Dept. of Physics and Astronomy
  2. King's College London (United Kingdom). Dept. of Physics
  3. Tottori Univ., Tottori (Japan). Dept. of Applied Mathematics and Physics
  4. Case Western Reserve Univ., Cleveland, OH (United States). Dept. of Physics
Publication Date:
Grant/Contract Number:
SC0008933
Type:
Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 2; Journal Issue: 1; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society (APS)
Research Org:
Case Western Reserve Univ., Cleveland, OH (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); Engineering and Physical Sciences Research Council (EPSRC); Simons Foundation
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; many-body-perturbation theory; GW method; polaron; electronic band structure
OSTI Identifier:
1417747
Alternate Identifier(s):
OSTI ID: 1417768