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

Journal Article · · Physical Review Materials
 [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
+ Show Author Affiliations

The electronic band structure of SrTiO3is investigated in the all-electron quasiparticle self-consistent GW (QSGW) approximation. Unlike previous pseudopotential-based QSGWor single-shot G0W0 calculations, thegap 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 0.8Sigma approach, the gap is still overestimated. The 0.8Sigma 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 post perovskite structure and find that the local density approximation (LDA) toGWgap correction is almost independent of structure.

Research Organization:
Case Western Reserve Univ., Cleveland, OH (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES); Engineering and Physical Sciences Research Council (EPSRC); Simons Foundation
Grant/Contract Number:
SC0008933
OSTI ID:
1417747
Alternate ID(s):
OSTI ID: 1417768; OSTI ID: 1591863
Journal Information:
Physical Review Materials, Vol. 2, Issue 1; ISSN 2475-9953
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 33 works
Citation information provided by
Web of Science

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Cited By (8)

Band Gaps and Stability of CsSiX 3 Halides journal February 2019
Quasiparticle Self‐Consistent GW Study of (Ga 1− x Al x ) 2 O 3 Alloys in Monoclinic and Corundum Structures journal September 2019
Band alignment of III-N, ZnO and II–IV-N 2 semiconductors from the electron affinity rule journal October 2019
Quasiparticle self-consistent GW electronic band structures of Be-IV-N 2 compounds journal June 2019
Assessment of the exact-exchange-only Kohn-Sham method for the calculation of band structures for transition metal oxide and metal halide perovskites journal August 2019
First-principles study of the phonon replicas in the photoluminescence spectrum of 4 H -SiC journal January 2020
Beyond the quasiparticle approximation: Fully self-consistent G W calculations journal October 2018
Role of the exchange-correlation functional on the structural, electronic, and optical properties of cubic and tetragonal SrTiO 3 including many-body effects journal June 2019

Figures / Tables (10)

Fig. 1(p. 2)figure Fig. 1
Table I(p. 3)table Table I
Table II(p. 4)table Table II
Fig. 2(p. 5)figure Fig. 2
Table III(p. 6)table Table III
Table IV(p. 6)table Table IV
Fig. 3(p. 7)figure Fig. 3
Fig. 4(p. 7)figure Fig. 4
Table V(p. 8)table Table V
Table VI(p. 8)table Table VI

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Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
many-body-perturbation theory
GW method
polaron
electronic band structure
electron-phonon band gap SrTiO3