Systematic Trends in Hybrid-DFT Computations of BaTiO3/SrTiO3, PbTiO3/SrTiO3 and PbZrO3/SrZrO3 (001) Hetero Structures

We performed predictive hybrid-DFT computations for PbTiO3, BaTiO3, SrTiO3, PbZrO3 and SrZrO3 (001) surfaces, as well their BaTiO3/SrTiO3, PbTiO3/SrTiO3 PbZrO3/SrZrO3 heterostructures. According to our BO2 AO-terminated ABO3 solid in most cases, the upper layer ions relax inwards, whereas second shift upwards. Our computed surface rumpling s BO2-terminated perovskite surfaces almost always is positive a fair agreement with available LEED RHEED experiments. Computed B-O atom chemical bond population values bulk are enhanced on its surfaces. energies comparable; thus, both terminations may co-exist. ?-? band gaps experimental data. reduced regard respective gaps. For BTO/STO PTO/STO interfaces, average augmented upper-layer relaxation magnitudes increased by number of BTO or PTO layers were stronger TiO2-terminated than BaO PbO-terminated layers. B3PW concluded that BTO/STO, SZO/PZO interface gaps, very strongly depends AO-termination but considerably less so