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Ferroelectric and antiferroelectric distortions coupling of nitride perovskite LaWN3 under epitaxial strain using first-principles calculations
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science. Department of Information Engineering, Quzhou College of Technology - Quzhou 324000, China.ORCID iD: 0000-0002-3149-2912
Frontier Institute of Science and Technology, and State Key Laboratory for Mechanical Behavior of Materials, Xi'an Jiaotong University - Xi'an 710049, China.
Science and Technology on Electronic Test and Measurement Laboratory, North University of China Taiyuan 030051, China.
Frontier Institute of Science and Technology, and State Key Laboratory for Mechanical Behavior of Materials, Xi'an Jiaotong University - Xi'an 710049, China.
2022 (English)In: Europhysics letters, ISSN 0295-5075, E-ISSN 1286-4854, Vol. 140, no 5, article id 56001Article in journal (Refereed) Published
Abstract [en]

LaWN3, a novel nitride perovskite, have been synthesized and its piezoelectric properties have been investigated (TALLEY K. R. et at., Science, 374 (2021) 1488). However, the understanding of its ferroelectric properties under the external strain is still lacking. Here, the misfit-strain-dependent coupling between anti-ferrodistortions (AFD) and ferroelectric (FE) distortions has been studied by using a first-principle approach. It can be observed that AFD and FE distortions can work cooperatively with each other as the compressive strain increases, and the coupling energy between them is found to work in different ways under various strains. Our results show that the coupling tends to stabilize the ground structure when the compressive strain is smaller than -1.9%, it works oppositely when the compressive strain becomes larger than 1.9%. Our results can provide us with more hints about the influence of the epitaxial strains on the intrinsic coupling behavior in the perovskite ferroelectric compounds, which is very important for us to design and fabricate new kinds of functional materials.

Place, publisher, year, edition, pages
Institute of Physics (IOP), 2022. Vol. 140, no 5, article id 56001
National Category
Condensed Matter Physics Other Materials Engineering
Research subject
Applied Physics
Identifiers
URN: urn:nbn:se:ltu:diva-94999DOI: 10.1209/0295-5075/aca42cISI: 000894235700001Scopus ID: 2-s2.0-85143881717OAI: oai:DiVA.org:ltu-94999DiVA, id: diva2:1722132
Note

Validerad;2023;Nivå 2;2023-02-16 (hanlid);

Funder: National Science Foundation of China (52172125); CSS project (YK2015-0602006); Natural Science Foundation of Shandong Province of China (ZR2018BA028); General Research Project of Zhejiang Provincial Department of Education (Array)

Available from: 2022-12-27 Created: 2022-12-27 Last updated: 2023-05-08Bibliographically approved

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