Enhancement of weak ferromagnetism, exotic structure prediction and diverse electronic properties in holmium substituted multiferroic bismuth ferrite

Maria Čebela; Dejan Zagorac; Igor Popov; Filip Torić; Teodoro Klaser; Željko Skoko; Damir Pajić

doi:10.1039/d3cp03259k

Enhancement of weak ferromagnetism, exotic structure prediction and diverse electronic properties in holmium substituted multiferroic bismuth ferrite

Phys Chem Chem Phys. 2023 Aug 23;25(33):22345-22358. doi: 10.1039/d3cp03259k.

Authors

Maria Čebela^{1

2

3}, Dejan Zagorac^{2

3}, Igor Popov^{4

5}, Filip Torić¹, Teodoro Klaser⁶, Željko Skoko¹, Damir Pajić¹

Affiliations

¹ University of Zagreb, Faculty of Science, Department of Physics, Bijenička cesta 32, 10000, Zagreb, Croatia. mcebela@vinca.rs.
² Materials Science Laboratory, Institute of Nuclear Sciences Vinča, University of Belgrade, National Institute of the Republic of Serbia, Mike Petrovića Alasa 12-14, Belgrade, Serbia. dzagorac@vinca.rs.
³ Center of Excellence "CextremeLab", Institute of Nuclear Sciences Vinča, University of Belgrade, National Institute of the Republic of Serbia, Mike Petrovića Alasa 12-14, Belgrade, Serbia.
⁴ Institute for Multidisciplinary Research, University of Belgrade, Kneza Višeslava 1, 11030, Belgrade, Serbia. popov@ipb.ac.rs.
⁵ Institute of Physics, University of Belgrade, Pregrevica 118, 11080, Belgrade, Serbia.
⁶ Ruđer Bošković Institute, Bijenička cesta 54, 10000, Zagreb, Croatia.

PMID: 37581004
DOI: 10.1039/d3cp03259k

Abstract

Bismuth ferrite (BFO, BiFeO₃), exhibiting both ferromagnetic and ferroelectric properties at room temperature, is one of the most researched multiferroic materials with a growing number of technological applications. In the present study, using a combined theoretical-experimental approach, we have investigated the influence of Ho-doping on the structural, electronic and magnetic properties of BFO. Synthesis and structural XRD characterization of Bi_1-xHo_xFeO₃ (x = 0.02, 0.05, and 0.10) nanopowders have been completed. After structure prediction of Ho-doped BiFeO₃ using bond valence calculations (BVC), six most favorable candidates were found: α-, β-, γ-, R-, T1, and T2. Furthermore, all structure candidates have been examined for different magnetic ordering using DFT calculations. The magnetic behavior of the synthesized materials was investigated using a SQUID magnetometer equipped with an oven. The plethora of magnetic and electronic properties of the Ho-doped BFO that our theoretical research predicted can open up rich possibilities for further investigation and eventual applications.