First principles electric field gradients at A and B site cations across the NaRTiO4 Ruddlesden Popper series

L. F. Almeida, A. N. Cesário, P. A. Sousa +5

The $n=1$ Ruddlesden-Popper titanates, NaRTiO${}_4$ (R = rare-earth), exhibit a structural behaviour where non-centrosymmetry is driven by cooperative oxygen octahedral rotations…