Elastic properties of perovskite ATiO3 (A = Be, Mg, Ca, Sr, and Ba) and PbBO3 (B = Ti, Zr, and Hf): First principles calculations

摘要: The mechanical properties of perovskite oxides depend on two metal oxide lattices that are intercalated. This provides an opportunity for separate tuning hardness, Poisson's ratio (transverse expansion in response to the compression), and shear strength. elastic constants series were studied by first principles approach. Both A-site B-site cations systematically varied order see their effects parameters. To study cations, we ATiO3 A being Be, Mg, Ca, Sr, or Ba, one at a time. Similarly, PbBO3 B Ti, Zr, Hf, density functional calculations with local approximation (LDA) generalized gradient (GGA) employed. It is found maximum C11 constant achieved when atomic size comparable. We a...