Colossal Volume Contraction in Strong Polar Perovskites of Pb(Ti,V)O3

Zhao Pan, Jun Chen, Xingxing Jiang, Lei Hu, Runze Yu, Hajime Yamamoto, Takahiro Ogata, Yuichiro Hattori, Fangmin Guo, Xi'An Fan, Yawei Li, Guangqiang Li, Huazhi Gu, Yang Ren, Zheshuai Lin, Masaki Azuma, Xianran Xing

Research output: Contribution to journalArticlepeer-review

53 Citations (Scopus)


The unique physical property of negative thermal expansion (NTE) is not only interesting for scientific research but also important for practical applications. Chemical modification generally tends to weaken NTE. It remains a challenge to obtain enhanced NTE from currently available materials. Herein, we successfully achieve enhanced NTE in Pb(Ti1-xVx)O3 by improving its ferroelectricity. With the chemical substitution of vanadium, lattice tetragonality (c/a) is highly promoted, which is attributed to strong spontaneous polarization, evidenced by the enhanced covalent interaction in the V/Ti-O and Pb-O2 bonds from first-principles calculations. As a consequence, Pb(Ti0.9V0.1)O3 exhibits a nonlinear and much stronger NTE over a wide temperature range with a volumetric coefficient of thermal expansion αV = -3.76 × 10-5/°C (25-550 °C). Interestingly, an intrinsic giant volume contraction (∼3.7%) was obtained at the composition of Pb(Ti0.7V0.3)O3 during the ferroelectric-to-paraelectric phase transition, which represents the highest value ever reported. Such volume contraction is well correlated to the effect of spontaneous volume ferroelectrostriction. The present study extends the scope of the NTE family and provides an effective approach to explore new materials with large NTE, such as through adjusting the NTE-related ferroelectric property in the family of ferroelectrics.

Original languageEnglish
Pages (from-to)14865-14868
Number of pages4
JournalJournal of the American Chemical Society
Issue number42
Publication statusPublished - 2017 Oct 25


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