Allelectron quasiparticle selfconsistent $\mathit{GW}$ band structures for ${\mathrm{SrTiO}}_{3}$ including lattice polarization corrections in different phases
Abstract
The electronic band structure of SrTiO3 is investigated in the allelectron quasiparticle selfconsistent GW (QSGW) approximation. Unlike previous pseudopotentialbased QSGW or singleshot 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 electronhole 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:

 Univ. of Missouri, Columbia, MO (United States). Dept. of Physics and Astronomy
 King's College London (United Kingdom). Dept. of Physics
 Tottori Univ., Tottori (Japan). Dept. of Applied Mathematics and Physics
 Case Western Reserve Univ., Cleveland, OH (United States). Dept. of Physics
 Publication Date:
 Research Org.:
 Case Western Reserve Univ., Cleveland, OH (United States)
 Sponsoring Org.:
 USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC22); Engineering and Physical Sciences Research Council (EPSRC); Simons Foundation
 OSTI Identifier:
 1417747
 Alternate Identifier(s):
 OSTI ID: 1417768; OSTI ID: 1591863
 Grant/Contract Number:
 SC0008933
 Resource Type:
 Accepted Manuscript
 Journal Name:
 Physical Review Materials
 Additional Journal Information:
 Journal Volume: 2; Journal Issue: 1; Journal ID: ISSN 24759953
 Publisher:
 American Physical Society (APS)
 Country of Publication:
 United States
 Language:
 English
 Subject:
 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; manybodyperturbation theory; GW method; polaron; electronic band structure; electronphonon band gap SrTiO3
Citation Formats
Bhandari, Churna, van Schilfgaarde, Mark, Kotani, Takao, and Lambrecht, Walter R. L. Allelectron quasiparticle selfconsistent GW band structures for SrTiO3 including lattice polarization corrections in different phases. United States: N. p., 2018.
Web. doi:10.1103/PhysRevMaterials.2.013807.
Bhandari, Churna, van Schilfgaarde, Mark, Kotani, Takao, & Lambrecht, Walter R. L. Allelectron quasiparticle selfconsistent GW band structures for SrTiO3 including lattice polarization corrections in different phases. United States. doi:10.1103/PhysRevMaterials.2.013807.
Bhandari, Churna, van Schilfgaarde, Mark, Kotani, Takao, and Lambrecht, Walter R. L. Tue .
"Allelectron quasiparticle selfconsistent GW band structures for SrTiO3 including lattice polarization corrections in different phases". United States. doi:10.1103/PhysRevMaterials.2.013807. https://www.osti.gov/servlets/purl/1417747.
@article{osti_1417747,
title = {Allelectron quasiparticle selfconsistent GW band structures for SrTiO3 including lattice polarization corrections in different phases},
author = {Bhandari, Churna and van Schilfgaarde, Mark and Kotani, Takao and Lambrecht, Walter R. L.},
abstractNote = {The electronic band structure of SrTiO3 is investigated in the allelectron quasiparticle selfconsistent GW (QSGW) approximation. Unlike previous pseudopotentialbased QSGW or singleshot 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 electronhole 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.},
doi = {10.1103/PhysRevMaterials.2.013807},
journal = {Physical Review Materials},
number = 1,
volume = 2,
place = {United States},
year = {2018},
month = {1}
}
Web of Science
Figures / Tables:
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