Pressure-driven metal-insulator transition in BiFeO$_3$ from Dynamical Mean-Field Theory

Abstract

A metal-insulator transition (MIT) in BiFeO$_3$ under pressure was investigated by a method combining Generalized Gradient Corrected Local Density Approximation with Dynamical Mean-Field Theory (GGA+DMFT). Our paramagnetic calculations are found to be in agreement with experimental phase diagram: Magnetic and spectral properties of BiFeO3 at ambient and high pressures were calculated for three experimental crystal structures $R3c$, $Pbnm$ and $Pm\bar{3}m$. At ambient pressure in the $R3c$ phase, an insulating gap of 1.2 eV was obtained in good agreement with its experimental value. Both $R3c$ and $Pbnm$ phases have a metal-insulator transition that occurs simultaneously with a high-spin (HS) to low-spin (LS) transition. The critical pressure for the $Pbnm$ phase is 25-33 GPa that agrees well with the experimental observations. The high pressure and temperature $Pm\bar{3}m$ phase exhibits a metallic behavior observed experimentally as well as in our calculations in the whole range of considered pressures and undergoes to the LS state at 33 GPa where a $Pbnm$ to $Pm\bar{3}m$ transition is experimentally observed. The antiferromagnetic GGA+DMFT calculations carried out for the $Pbnm$ structure result in simultaneous MIT and HS-LS transitions at a critical pressure of 43 GPa in agreement with the experimental data.