Lithium niobate is a material with many important technological applications as a result of its diverse physical properties. Using a recently derived interatomic potential, intrinsic defect energies have been calculated leading to conclusions about the defect properties of the material that are compared with experimental conclusions. The incorporation of dopant ions into the structure is also considered, and solution energies are calculated, which enable predictions to be made about which ions are most easily added and which solution energy schemes are favoured energetically.

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Lithium niobate is a material with many important technological applications, and some of these applications are enhanced by doping the material with trivalent transition metal ions. This paper presents a computational analysis of the doping of lithium niobate by Sc, Cr, Fe and In. It is found that the preferred doping mechanism for Sc, Cr and Fe is a self-compensation mechanism (simultaneous substitution of the dopant at the Li and Nb sites), except for In, which shows a slight preference for substitution at the Nb5+ site with Nb–Li antisite compensation at 0 K. Cr and Fe doping have been studied experimentally, and the experimental findings support the predictions of the calculations regarding optimal doping sites in the material.

Lithium niobate is a material with many important technological applications due to its diverse physical properties. Using a recently derived interatomic potential, intrinsic defect energies have been calculated leading to conclusions about the defect properties of the material that are compared with experimental conclusions. The incorporation of dopant ions into the structure is also considered, and solution energies are calculated, which enable predictions to be made about which ions are most easily added, and which solution energy schemes are favoured energetically.

No abstract