Computational and experimental approach to La3+ doping at the B-site of BiFeO3: Insights into BiFe0.90La0.10O3 multiferroic

• 10 % La doping at the B-site of BiFeO 3 increases lattice parameters by Δa ∼ 0.0117 Å and Δc ∼ 0.069 Å and enlarges the grain size by ∼1.3 times. • The amount of impurity phases decreases due to 10 % La doping at the B-site of BiFeO 3 and the indirect band gaps for up-spin electrons are decreased by ∼10 %. • Two negative vibrational modes have been detected at - 44.95 cm -1 with significant contribution from Bi and La. • The dielectric, thermodynamic, and magnetic aspects signify the energy storage capacities of BiFeO 3 and BiFe 0.90 La 0.10 O 3 , suitable at higher and lower frequency regions respectively. The structure and microstructure of BiFeO 3 and BiFe 0.90 La 0.10 O 3 ratify a successful synthesis of the perovskite material associated with the R3c space group. The structural parameters have been obtained by the Rietveld-refinement of XRD data followed by the DFT calculation. The computed band structure manifests the existence of the up-spin indirect band gap ( E g ) in both samples, along with a reduced E g for La doping in BiFeO 3 (2.73 eV). Apart from this, frequency-dependent dielectric properties of BiFeO 3 and BiFe 0.90 La 0.10 O 3 have been extensively studied theoretically as well as experimentally between 100 Hz to 100 MHz. Interestingly, the real part of the calculated dielectric function of the BFLO sample shifts from the larger positive values to the lower negative values with elevated frequency of the applied field. Therefore , experimental dielectric permittivity has been analyzed using the mathematical models of Logistic, Lorentz, and Polynomial functions. In addition, dynamic stability is reviewed by the phonon dispersion calculation that signifies entirely positive vibrational modes of both acoustic and optical phonons for BiFeO 3 , while BiFe 0.90 La 0.10 O 3 exhibits two negative vibrational modes of acoustic phonons at -44.95 cm -1 . However, the calculated Debye temperature (θ D ) for BFLO is ∼1214 K at 1000 K, which is ∼2 times higher than it is for BiFeO 3 (∼608 K at 1000 K). Consequently, BiFeO 3 and BiFe 0.90 La 0.10 O 3 samples are categorized as weak ferromagnetic based on magnetic saturation ( M s ) of 6.49 and 0.13 emu/g, respectively. Finally, BiFeO 3 has been identified as ideal for energy storage electronic devices in higher frequency regions, while BiFe 0.90 La 0.10 O 3 is more suitable for lower frequency applications.