Show simple item record

dc.creatorWang, H
dc.creatorHe, L
dc.creatorWu, X
dc.date.accessioned2021-02-03T18:16:45Z
dc.date.available2021-02-03T18:16:45Z
dc.date.issued2015-01-01
dc.identifier.issn0927-0256
dc.identifier.doihttp://dx.doi.org/10.34944/dspace/5811
dc.identifier.urihttp://hdl.handle.net/20.500.12613/5829
dc.description.abstract© 2014 Elsevier B.V. All rights reserved. We carry out systematic studies of the structural instabilities of the new perovskite family ATcO3 (A = Ca, Sr, Ba) by first-principles calculations. The orthorhombic ground state of CaTcO3 and SrTcO3 are found to be closely related to structural distortions due to the zone boundary phonon instabilities. We also identify a weak ferroelectric instability in CaTcO3, which is however suppressed at the ground state due to the large antiferrodistortive mode. We show that the ferroelectricity in CaTcO3 can be induced in the CaTcO3/BaTcO3 superlattices. Two types of interface mechanisms are involved, one is realized by the mismatch of the antipolar modes between two parent bulk materials and the other is the suppression of antiferrodistortive mode at interface. The Néel temperature of CaTcO3/BaTcO3 superlattices is found to be ∼816 K, indicating that CaTcO3 can be engineered into a new room temperature multiferroic material.
dc.format.extent171-177
dc.language.isoen
dc.relation.haspartComputational Materials Science
dc.relation.isreferencedbyElsevier BV
dc.subjectcond-mat.mtrl-sci
dc.subjectcond-mat.mtrl-sci
dc.titleRoom temperature multiferroism in CaTcO<inf>3</inf> by interface engineering
dc.typeArticle
dc.type.genreJournal Article
dc.relation.doi10.1016/j.commatsci.2014.09.011
dc.ada.noteFor Americans with Disabilities Act (ADA) accommodation, including help with reading this content, please contact scholarshare@temple.edu
dc.date.updated2021-02-03T18:16:42Z
refterms.dateFOA2021-02-03T18:16:45Z


Files in this item

Thumbnail
Name:
1306.3433v1.pdf
Size:
161.0Kb
Format:
PDF

This item appears in the following Collection(s)

Show simple item record