Small hole polarons in rare-earth titanates

Bjaalie, L.; Ouellette, D. G.; Moetakef, P.; Cain, T. A.; Janotti, A.; Himmetoglu, B.; Allen, S. J.; Stemmer, S.; Van de Walle, C. G.

doi:10.1063/1.4922316

Small hole polarons in rare-earth titanates

Journal Article · Tue Jun 09 00:00:00 EDT 2015 · Applied Physics Letters

DOI:https://doi.org/10.1063/1.4922316· OSTI ID:1369774

Bjaalie, L. ^[1]; Ouellette, D. G. ^[1]; ^[1]; Cain, T. A. ^[1]; Janotti, A. ^[1]; ^[1]; ^[1]; Stemmer, S. ^[1]; Van de Walle, C. G. ^[1]

Univ. of California, Santa Barbara, CA (United States)

In this study, we investigate the behavior of hole polarons in rare-earth titanates by combining optical conductivity measurements with first-principles hybrid density functional calculations. Sr-doped GdTiO₃ (Gd_1-xSr_xTiO₃) was grown by molecular beam epitaxy. We show that a feature in the optical conductivity that was previously identified with the Mott-Hubbard gap is actually associated with the excitation of a small polaron. The assignment is based on an excellent match between the experimental spectra and first-principles calculations for polaron excitation mechanisms.

View Accepted Manuscript (DOE)

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Energy Efficient Materials (CEEM)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: SC0001009

OSTI ID:: 1369774

Alternate ID(s):: OSTI ID: 1226757
OSTI ID: 22423750

Journal Information:: Applied Physics Letters, Journal Name: Applied Physics Letters Journal Issue: 23 Vol. 106; ISSN 0003-6951

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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