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The optical and magnetic properties of Ru-doped hybrid improper perovskite Ca3Mn2O7 via experimental and first-principles calculations

Published

Author(s)

Kejia Yuan, Hanwen Zhang, Tianqi Xiao, Zhiyan Li, Winnie Wong-Ng, Wei Zhou, Chao Wang, Shouyu Wang, Weifang Liu

Abstract

The quasi-2D Ruddlesden-Popper layered perovskites with single-phase multiferroicity have attracted much attention in recent magnetoelectric memory applications. We have systematically investigated the optical and magnetic properties of Ru-doped hybrid improper perovskite Ca3Mn2O7 both experimentally and using first-principles calculations. The Ca3RuxMn2-xO7 (x =0, 0.02, 0.06, 0.10) powders were successfully synthesized using the sol-gel method. Ru doping enhanced the ferromagnetism of Ca3Mn2O7. The quasi-2D antiferromagnetic fluctuation effect was observed in Ca3Mn2O7 and in certain doped samples. We also found that the optical bandgaps of the doped samples were reduced after doping, agreeing with the results of the first-principles calculations. Infrared absorption spectra indicated the distortion of the Mn-O bonds was possibly due to the Jahn-Teller effect. To analyze the electronic structures and to understand the detailed atomic contributions of magnetic moments, the Crystal Orbital Hamilton Population (COHP) and Integrated COHP (ICOHP) of the (Mn,Ru)O6 octahedra were also calculated. The Ru-doped materials with coexistence of ferromagnetic and antiferromagnetic orderings are expected to be excellent candidates for magnetoelectric devices.
Citation
Journal of the American Ceramic Society
Volume
106
Issue
4

Keywords

Hybrid improper perovskite, Anti-ferromagnetic, Ferromagnetic, Optical properties, Jahn-Teller effect

Citation

Yuan, K. , Zhang, H. , Xiao, T. , Li, Z. , Wong-Ng, W. , Zhou, W. , Wang, C. , Wang, S. and Liu, W. (2023), The optical and magnetic properties of Ru-doped hybrid improper perovskite Ca3Mn2O7 via experimental and first-principles calculations, Journal of the American Ceramic Society, [online], https://doi.org/10.1111/jace.18948, https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=935488 (Accessed May 27, 2024)

Issues

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Created April 7, 2023, Updated April 24, 2023