Electronic structure and lattice dynamical properties of different tetragonal phases ofBiFeO3

Superior Properties of Energetically Stable La2/3Sr1/3MnO3/Tetragonal BiFeO3 Multiferroic Superlattices

“…We set U=2 eV for Mn and U=4.5 eV for Fe, based on the previous theoretical studies for bulk LSMO and BFO. 13,14,31 We have confirmed that the adopted GGA functional can give reliable describing about the half-metallicity of LSMO 33,34 where the O A and O B , respectively, belong to the BiO and FeO layers, see Figure 1a. It is not clear which antiferromagnetic order of G-type and C-type in the tetragonal phase film would show.…”

Prediction of variation in d-orbital occupancy in strain induced tetragonal phase of BiFeO3 thin film

“…[30][31][32][33][34][35][36][37][38][39][40][41] One of the most promising findings is the prediction of a metastable state in strained BFO thin film with P4 mm symmetry. [42][43][44][45][46][47][48] Out of the variety of above reported phases, we considered the strain induced tetragonal (P4mm) (T) phase in BiFeO 3 (BFO) observed in thin films on an STO (001) substrate having the misfit strain ∼1.4% in our first principles study. In order to present the complete scenario of spin transition i.e.…”

Structural dependent ultrafast electron-phonon coupling in multiferroic BiFeO3 films

“…A slight tetragonal distortion reduces the space group to P4mm and modifies the overall perovskite structure, therefore the local Fe 3þ environment is quasi-square pyramidal. 7,25 One of the Fe-O axial distances increases to $2.80 Å , and the Fe-O equatorial bond lengths are reduced to $1.93 Å owing to the structure strain and symmetry breaking. 25 The pure tetragonal phase with small monoclinic distortion can be stabilized by the large epitaxial stain.…”

“…7,25 One of the Fe-O axial distances increases to $2.80 Å , and the Fe-O equatorial bond lengths are reduced to $1.93 Å owing to the structure strain and symmetry breaking. 25 The pure tetragonal phase with small monoclinic distortion can be stabilized by the large epitaxial stain. 26 Figure 2 displays the absorption spectrum of the tetragonal BFO film compared with that of the rhombohedral analog at room temperature.…”

“…This result is consistent with the theoretical calculation, which predicts a smaller band gap in tetragonal BFO film. 25,26 The transient reflectivity changes reported here are performed by using a dual-color pump-probe technique. The light source is a commercial mode-locked Ti: sapphire laser (Spectra-Physics, Spitfire Pro.)…”