Magnetic properties in BiFeO₃ doped with non‐metallic element: First‐principles investigation

Abstract

Based on first-principles spin-polarized density functional theory calculations, the relative stability, electronic structures, and magnetic properties of B-, C-, N-, and F-doped BiFeO 3 are investigated. The substitution of B, C, N, and F for O produces a magnetic moment of 3.0, 2.0, 1.0, and 1.0 m B per dopant, respectively. The net magnetic moments are from the broken of the symmetry of the AFM spin ordering network. We find that the BiFeO 3 with one O atom substituted by a C atom leads to a ferrimagnetic half-metallic property with a C-type spin alignment. The B-and N-doped BiFeO 3 are ferrimagnetic semiconductors, and ordered an A-type and a G-type spin alignment, respectively. As for F-doped case, system becomes metallic in its G-type spin alignment. Our study demonstrates that the nonmagnetic elements doping is an efficient route to tune magnetic and electronic properties in BiFeO 3 .

Ferroelectric, quantum efficiency and photovoltaic properties in perovskite BiFeO 3 thin films: First principle calculations and Monte Carlo study

“…As we can see, in Figure 3A, the DOS of spin‐up and the DOS of spin down are coinciding with respect to the energy axis, confirming that the total magnetic moment of the BFO is 0 μ B. 35 This may be assigned to the G‐type antiferromagnetic (AFM) structure 36,37 . This result was confirmed by calculating the energy difference ∆E = (E AFM ‐ E FM ), where E AFM and E FM represent the energies of the iron atoms with the coupling of FM and AFM.…”

Observation of nanotwinning and room temperature ferromagnetism in sub-5 nm BiFeO3 nanoparticles: a combined experimental and theoretical study

“…5(h)-(j)). 71 In the case of nanocluster (see Fig. 5(e)-(g)), the acceptor states in this energy range are induced above the valence band maximum.…”

“…5(h)-(j)) and the previously reported results. [68][69][70][71] The band structure and DOS are discussed as follows, (i) in the case of bulk BFO, the electrons in the energy range near the Fermi level from À1.0 to 0.0 eV belong to the Fe(3d) and O(2p) orbitals (see Fig. 5(h)-(j)).…”

“…It is interesting to note that both of these characters are independent of the electrons from bismuth atoms and the Bi(6s) state arises from À0.15 eV below Fermi level and (ii) in the case of bulk BFO, the electrons in the energy range from À10.5 to À8.5 eV belong to the Bi(6s) and O(2p) orbitals (see Fig. 5(i)), 70,71 which is nearly maintained in the BFO nanocluster (see Fig. 5(f)).…”

The Magnetic, Electronic, and Thermodynamic Properties of High Entropy Alloy CrMnFeCoNi: A First‐Principles Study

“…Looking at the TDOS in the FIM state, the Fermi level is located in a narrow valley, implying its relative stability. It is well known that the spin moment appears due to unequal occupancy of the up‐spin and down‐spin bands, and the spin‐polarized DOS deduced from band structure calculations . And the spin ordering of the FIM state is an antiparallel arrangement of unequal magnetic moments associated with kinds of magnetic atoms.…”