Theoretical study on small clusters of BaTiO3 using DFT calculations

摘要: Using density functional theory with the generalised gradient approximation, structural and electronic properties of small (BaTiO3)n (n = 1–4) clusters have been studied. All analysed growth modes were observed to consist same unit block, which in turn is similar well-known (TiO2)2 cluster. The BaTiO3 (BaTiO3)2 systems adopt analogous geometries ground state (TiO2)n Cs D2h symmetries, respectively. calculated value energy gap for studied tends approach that its tetragonal bulk counterpart when n ≥ 3 considered; tendency Ba–Ba, Ba–Ti, Ti–O Ba–Ti interatomic distances. For all clusters, characteristics their respective isomers explored.