Negative thermal expansion and the role of hybridization in perovskite-type PbTiO3-Bi(Cu0.5Ti0.5)O3

Fan, Longlong; Li, Qiang; Zhang, Linxing; Shi, Naike; Liu, Hui; Ren, Yang; Chen, Jun; Xing, Xianran

doi:10.1039/c9qi01546a

Title: Negative thermal expansion and the role of hybridization in perovskite-type PbTiO₃-Bi(Cu_0.5Ti_0.5)O₃

Journal Article · Fri Jan 17 00:00:00 EST 2020 · Inorganic Chemistry Frontiers (Online)

DOI:https://doi.org/10.1039/c9qi01546a· OSTI ID:1755939

^[1]; Li, Qiang ^[2];

^[2]; Shi, Naike ^[2]; Liu, Hui ^[2]; Ren, Yang ^[3];

^[2];

^[2]

Tianjin Normal Univ. (China)
Univ. of Science and Technology, Beijing (China)
Argonne National Lab. (ANL), Argonne, IL (United States)

PbTiO₃-BiMeO₃ ferroelectrics have attracted much attention due to not only their extremely large polarization and piezoelectricity but also their controllable thermal expansion. In this study, we present a new binary system of (1 - x)PbTiO₃-xBi(Cu_0.5Ti_0.5)O₃ possessing large tetragonality and enhanced spontaneous polarization. Interestingly, a combination of near zero thermal expansion and negative thermal expansion over a temperature range of RT to T_C (~550 °C) has been observed in tetragonal 0.85PbTiO₃-0.15Bi(Cu_0.5Ti_0.5)O₃. The comprehensive structure analysis addressed that the abnormal thermal expansion is coupled to the spontaneous volume ferroelectrostriction. Moreover, the chemical bonding investigation by a maximum entropy method further attests that the covalent hybridization of Pb/Bi–O bonds plays a vital role in the improved ferroelectricity and interacts with thermal vibration to dominate the crossover from positive to negative thermal expansion. fINALLY, The present studies would give direct evidence to verify the theoretical calculations and could be extended to reveal the nature of thermal expansion in ferroelectrics.

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

Sponsoring Organization:: USDOE Office of Science (SC); National Natural Science Foundation of China (NSFC); Fundamental Research Funds for the Central Universities; China Scholarship Council

Grant/Contract Number:: AC02-06CH11357; 21701126; 21801013; 21825102; 21731001; 21590793; FRF-TP-18-001C2

OSTI ID:: 1755939

Journal Information:: Inorganic Chemistry Frontiers (Online), Vol. 7, Issue 5; ISSN 2052-1553

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Title: Negative thermal expansion and the role of hybridization in perovskite-type PbTiO3-Bi(Cu0.5Ti0.5)O3

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Title: Negative thermal expansion and the role of hybridization in perovskite-type PbTiO₃-Bi(Cu_0.5Ti_0.5)O₃