The proton conduction behavior in La 3 NbO 7 is theoretically analyzed by first-principles calculations with the aid of the nudged elastic band method and the kinetic Monte Carlo method. Protons in the crystal migrate over a long range through fast conduction channels along the single NbO 6 octahedral chains in the a-axis direction, whose calculated potential barrier is 0.54 eV. The bridging paths connecting the proton channels in the b-and c-axes directions have a higher potential barrier, 0.64 eV, leading to anisotropic proton diffusivity and conductivity, particularly at low temperatures. The preferential bonding of protons to several specific oxide ions is strongly related to the lower potential barrier in the a-axis direction in addition to the presence of the infinite NbO 6 chains.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.