First-Principles Study on Optical and Thermodynamic Behaviour of Multiferroic BiFeO3 Using LSDA plus U and TB-mBJ Methods

摘要

Optical and thermodynamic behavior of three different phases of multiferroic BiFeO3 compound were investigated using first-principles calculations under the local (spin)-density approximation (L(S)DA) and TB-mBJ semi-local (Tran-Blaha modified Becke-Johnson) potential approximation methods by applying WIEN2k code. In order to study the ground state properties of this compound, the total energies were calculated as a function of reduced volumes using Brich Murnaghan equation. To explore the ferroelectric behavior, the real and imaginary parts of the dielectric functions were obtained at ambient conditions and analyzed using both the LSDA+ U and TB-mBJ potentials. In addition, thermodynamic properties were also obtained using Gibbs2 code. Finally, it has been concluded that the results obtained in the present investigations may be useful in predicting the properties of Bismuth ferrites for possible applications.