Impact of octahedral rotations on Ruddlesden-Popper phases of antiferrodistortive perovskites

摘要: This work presents the most detailed and extensive theoretical study to date of structural configurations Ruddlesden-Popper (RP) phases in antiferrodistortive (AFD) perovskites formulates a program which can be pursued for RP any AFD perovskite system. We systematically investigate effects oxygen octahedral rotations on energies (A_n+1 B_n O_3n+1) n = 1...30, providing asymptotic results --> infinity that give both form interaction between stacking faults behavior such isolation. find an inverse-distance with strength varies by as much factor two depending configuration octahedra. this effect sufficient (a) stabilize or destabilize phase respect dissociation into bulk A-oxide (b) affect energy scales sufficiently constrain rotational states octahedra neighboring faults, even at temperatures where regions librate freely. Finally, we present evidence importance understood terms changes distances ions opposing sides faults.