Domain Structure in the Tetragonal Phase of BaTiO3– from Bulk to Nanoparticles

摘要: We present a first-principles density functional theory study of domain wall structures in tetragonal BaTiO3 and its nanoparticles. For the bulk material profiles, their width formation energy are computed preliminary investigations on thin films up to 4 monolayers small nanoparticles 15.8 A have been performed. While 180° is atomically sharp, we find lower bond for 90° 16.5 A. Although, no ferroelectric state can be stabilized neither nor this size, large local polarization exits both cases.