Point defect induced incommensurate dipole moments in the KCa2Nb3O10 Dion-Jacobson layered perovskite

Kong, Jing; Nayak, Sanjeev K.; Co, K.; Nayak, S.; Wu, J.; Feteira, Antonio; Beyer, K. A.; Alpay, S. P.; Pramanick, A.

doi:10.1103/physrevb.104.224104

Point defect induced incommensurate dipole moments in the K Ca2 Nb3 O10 Dion-Jacobson layered perovskite

Journal Article · Wed Dec 15 23:00:00 EST 2021 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.104.224104· OSTI ID:1863382

^[1]; ^[2]; Co, K. ^[2]; Nayak, S. ^[3]; Wu, J. ^[1]; ^[4]; Beyer, K. A. ^[5]; Alpay, S. P. ^[2]; ^[1]

City Univ. of Hong Kong, Kowloon (Hong Kong)
Univ. of Connecticut, Storrs, CT (United States)
City Univ. of Hong Kong, Kowloon (Hong Kong); Indian Inst. of Technology (IIT), Madras (India)
Sheffield Hallam Univ. (United Kingdom)
Argonne National Lab. (ANL), Lemont, IL (United States)

Local structural distortions due to isolated atomic defects and defect complexes strongly affect the macroscopic properties of oxide ceramics. While the characterization of local defect structures is more common in simple AB O₃ perovskites, unambiguous determination of the same in layered perovskites is more difficult due to their complex crystal structures. In this study, we combined x-ray pair distribution function and density functional theory calculations to characterize the structure of cation-oxygen divacancy pairs in a Dion-Jacobson (D-J) layered perovskite. Our results indicate that local incommensurate dipole moments with polarization density in the range of ~ 0.1–17μC/cm² are created due to divacancy-induced structural distortions in the D-J phase K Ca₂Nb₃O₁₀. This is comparable with defect dipole moments observed in well-known perovskite ferroelectrics. The current results imply that controlling the atomic defects can potentially lead to significant control of dielectric properties in D-J layered perovskites.

View Accepted Manuscript (DOE)

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division; Research Grants Council (RGC) of Hong Kong; City University of Hong Kong

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1863382

Journal Information:: Physical Review. B, Journal Name: Physical Review. B Journal Issue: 22 Vol. 104; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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