Čebela Maria, Zagorac Dejan, Popov Igor, Torić Filip, Klaser Teodoro, Skoko Željko, Pajić Damir
University of Zagreb, Faculty of Science, Department of Physics, Bijenička cesta 32, 10000, Zagreb, Croatia.
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.
Phys Chem Chem Phys. 2023 Aug 23;25(33):22345-22358. doi: 10.1039/d3cp03259k.
Bismuth ferrite (BFO, BiFeO), 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 BiHoFeO ( = 0.02, 0.05, and 0.10) nanopowders have been completed. After structure prediction of Ho-doped BiFeO 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.
铋铁氧体（BFO，BiFeO₃）在室温下同时表现出铁磁和铁电特性，是研究最多的多铁性材料之一，其技术应用也日益增多。在本研究中，我们采用理论与实验相结合的方法，研究了Ho掺杂对BFO的结构、电子和磁性的影响。已完成Bi₁₋ₓHoₓFeO₃（x = 0.02、0.05和0.10）纳米粉末的合成及结构XRD表征。在用键价计算（BVC）对Ho掺杂的BiFeO₃进行结构预测后，发现了六个最有利的候选结构：α-、β-、γ-、R-、T1和T2。此外，使用密度泛函理论（DFT）计算对所有候选结构的不同磁有序进行了研究。使用配备烤箱的超导量子干涉仪（SQUID）磁力计研究了合成材料的磁行为。我们的理论研究所预测的Ho掺杂BFO的大量磁性和电子特性，为进一步研究和最终应用开辟了丰富的可能性。
