NDLI: Analysis of Orbital Hybridization in the Magnetoelectric <formula formulatype=inline><tex Notation=TeX>${hbox{YMnO}}_{3}$</tex></formula> Crystal From First Principles Calculations

Content Provider	IEEE Xplore Digital Library
Author	Lima, A.F. Lalic, M.V.
Copyright Year	1965
Abstract	We performed first-principles band-structure calculations on multiferroic hexagonal YMnO₃ to study the characteristics of Mn-O and Y-O chemical bonds in the vicinity of ferroelectric (FE)-paraelectric (PE) phase transition. Both the FE and the PE crystal structures were successfully reproduced and considered paramagnetic ones. Exchange-correlation effects between electrons were treated by the recently developed modified Becke-Johnson (mBJ) approach which enabled successful reproduction of experimental band gap in the FE phase and predicted a small band gap in the PE phase. Analysis of the resulting electronic structures in both phases indicates that Mn-O bonds do not suffer significant changes during the PE-FE phase transition, while the Y-O bonds become more covalent, with clear signs of hybridization between Y 4d_z² and the O p_z orbitals.
Sponsorship	IEEE Magnetics Society
Starting Page	4687
Ending Page	4690
Page Count	4
File Size	726953
File Format	PDF
ISSN	00189464
Volume Number	49
Issue Number	8
Language	English
Publisher	Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Publisher Date	2013-08-01
Publisher Place	U.S.A.
Access Restriction	One Nation One Subscription (ONOS)
Rights Holder	Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Subject Keyword	Iron Manganese Crystals Ions Compounds Electric potential Magnetoelectric effects multiferroics Density functional theory (DFT) electronic properties manganites
Content Type	Text
Resource Type	Article
Subject	Electronic, Optical and Magnetic Materials Electrical and Electronic Engineering

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