摘要
Lead zirconate(PbZrO_(3))is considered the prototypical antiferroelectric material with an antipolar ground state.Yet,several experimental and theoretical works hint at a partially polar behaviour in this compound,indicating that the polarization may not be completely compensated.In this work,we propose a simple ferrielectric structure for lead zirconate.First-principles calculations reveal this state to be more stable than the commonly accepted antiferroelectric phase at low temperatures,possibly up to room temperature,suggesting that PbZrO_(3)may not be antiferroelectric at ambient conditions.We discuss the implications of our discovery,how it can be reconciled with experimental observations and how the ferrielectric phase could be obtained in practice.
基金
H.A.and J.Í.acknowledge funding by the Luxembourg National Research Fund through the project INTER/ANR/16/11562984/EXPAND/Kreisel
C.C.acknowledges support from the Spanish Ministry of Science,Innovation and Universities under the“Ramón y Cajal”fellowship RYC2018-024947-1
I.M.S.acknowledges the support of Ministerio de Economía,Industria y Competitividad(MINECO-Spain)through Grant No.PID2019-108573GB-C22
Severo Ochoa FUNFUTURE centre of excellence(CEX2019-000917-S)
of Generalitat de Catalunya(Grant No.2017 SGR1506)
of the European Research Council(ERC)under the European Union’s Horizon 2020 research and innovation programme(Grant Agreement No.724529).
