Prediction of a low band gap oxide ferroelectric

Journal Article · Sat Jan 01 00:00:00 EST 2011 · European Physics Letters

DOI:https://doi.org/10.1209/0295-5075/94/37006· OSTI ID:1018974

Xu, Bo ^[1]; Singh, David J ^[2]; Cooper, Valentino R ^[2]; Feng, Yuan Ping ^[1]

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1. National University of Singapore
2. ORNL

A strategy for obtaining low band gap oxide ferroelectrics based on charge imbalance is described and illustrated by first-principles studies of the hypothetical compound Bi{sub 6}Ti{sub 4}O{sub 17}, which is an alternate stacking of the ferroelectric Bi{sub 4}Ti{sub 3}O{sub 12}. We find that this compound is ferroelectric, similar to Bi{sub 4}Ti{sub 3}O{sub 12} although with a reduced polarization. Importantly, calculations of the electronic structure with the recently developed functional of Tran and Blaha yield a much reduced band gap of 1.83 eV for this material compared to Bi{sub 4}Ti{sub 3}O{sub 12}. Therefore, Bi{sub 6}Ti{sub 4}O{sub 17} is predicted to be a low band gap ferroelectric material.

• Research Organization: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
• Sponsoring Organization: USDOE Office of Science (SC); USDOE Laboratory Directed Research and Development (LDRD) Program
• DOE Contract Number: DE-AC05-00OR22725
• OSTI ID: 1018974
• Journal Information: European Physics Letters, Vol. 94, Issue 3; ISSN 0295--5075
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ELECTRONIC STRUCTURE
FERROELECTRIC MATERIALS
FORECASTING
FUNCTIONALS
OXIDES
POLARIZATION