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

Abstract

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:
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
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 2475-9953
Publisher:
American Physical Society (APS)
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; electron-phonon band gap SrTiO3

Citation Formats

Bhandari, Churna, van Schilfgaarde, Mark, Kotani, Takao, and Lambrecht, Walter R. L. All-electron quasiparticle self-consistent 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. All-electron quasiparticle self-consistent 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 . "All-electron quasiparticle self-consistent 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 = {All-electron quasiparticle self-consistent 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 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.},
doi = {10.1103/PhysRevMaterials.2.013807},
journal = {Physical Review Materials},
number = 1,
volume = 2,
place = {United States},
year = {2018},
month = {1}
}

Journal Article:
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Cited by: 3 works
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Figures / Tables:

Fig. 1 Fig. 1: QSGW (blue) and LDA (red) optical dielectric constant ϵ compared to experiment. Experimental data for GW(T) is taken at room temperature; for GW(0) 0K data is used. LDA data for NiO is not shown because it is off the scale; similarly the narrow gap semiconductors InAs, GaSb, InSbmore » and Ge where the LDA gap is negative. The dotted line would indicate perfect agreement between calculation and experiment, while the dashed line corresponds to 20 % underestimate by the calculation.« less

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