Untangling the effects of octahedral rotation and ionic displacements on the electronic structure of BiFeO3

Mono‐, Di‐, and Tri‐Valent Cation Doped BiFe0.95Mn0.05O3 Nanoparticles: Ferroelectric Photocatalysts

“…Based on the BiO bond distances, four groups are divided from shortest: (1.1) 3 , (1.2) 3 , (1.3) 3 , to longest: (1.4) 3 and are represented in different colors. [ 40 ]…”

“…Based on the BiO bond distances, four groups are divided from shortest: (1.1) 3 , (1.2) 3 , (1.3) 3 , to longest: (1.4) 3 and are represented in different colors. [40] To investigate the alteration in the BiO and FeO distances in doped BFO NPs, we measured and analyzed extended X-ray absorption fine structure (EXAFS) spectra of Bi-L III edge and Fe-K edge shown in Figure 8a,b. Bi-L III near edge spectra consist of two main features B1 and B2, where B1 is the first inflection point of the spectrum and shows the absorption edge energy value corresponding to the 2p 3/2 → 6d transition.…”

Neutron powder-diffraction study of phase transitions in strontium-doped bismuth ferrite: 1. Variation with chemical composition

“…DFT calculations have suggested that the Dzyaloshinskii-Moriya vector that controls the spiral magnetism depends more on the octahedral rotation than on the dielectric polarisation [40]. Other DFT calculations have also suggested that there is a significant variation of the electronic band gap associated with both octahedral rotation and ferroelectric ionic displacements [42]. Studies such as these encourage the suggestion that physical properties may be tuned by chemical doping.…”

“…Some of this work has been focussed on several different aspects of the structural and magnetic phase transitions investigated by various experimental methods [23][24][25]38]. There have also been many simulation studies in support of the experimental work, both with density functional theory (DFT) [39][40][41][42] and force field [43] methods. One aspect of interest has been the effect of the phase transitions on the electronic structure and band gap [42], and another on understanding the complex magnetic structure [30].…”

“…There have also been many simulation studies in support of the experimental work, both with density functional theory (DFT) [39][40][41][42] and force field [43] methods. One aspect of interest has been the effect of the phase transitions on the electronic structure and band gap [42], and another on understanding the complex magnetic structure [30]. Some work has been carried out to understand the magneto-electric coupling [40,44].…”