First principles electric field gradients at A and B site cations across the NaRTiO4 Ruddlesden Popper series
This study employs first-principles calculations to map the structural, electronic, and hyperfine properties of the NaRTiO Ruddlesden-Popper series, revealing how ionic radius dictates the competition between ground-state symmetries and establishing Electric Field Gradient signatures as a sensitive probe for resolving these structures via experimental techniques like NMR and PAC.