First-principles study on a multiferroic material

Abstract

This dissertation introduces the application of First- Principles calculations on multiferroic material, especially, bismuth ferrite: BiFeO3 . It develops new strategic pathways for building a super catalyst, namely,doping and codoping, for an optimal application in PEC, photocatalytic water splitting for hydrogen production. A Castep code has been used with A GGA-PBE functional. A series of optimized calculations investigated a so-called: band structure engineering at the core-electronic level. Results based on , revealed the importance of DFT calculation for the scope and prediction of self-structure properties:structural, electronic, etc. The optimized catalyst viz: La/Ti Co-doped BiFeO3 , revealed the lowest bandgap on the interval of : [1.7-1.9] eV, compared to Ti doped BiFc03 : 2eV, BiFe0g : 2.4 eV. This Theoretical result is a mainstay for future experimental investigation. Keywords: DFT, First- principles, GGA,PBE,Bi FeO3,Multiferroic,PEC.