Chemical doping driven metal-insulator transitions (MIT) have wide applications in the fields of field effect devices, solid electrolytes, and active broad spectrum photonic devices. The electrical conductivity of SmNiO3 decreases by ~8 orders of magnitude when it is chemically modified by hydrogen atoms. We applied first principles calculations to study geometric, electronic and optical properties of perovskites during  chemical doping induced MIT. We showed that the DFT+U method with the PBEsol functional and Ueff = 2 eV produced results in good agreement with experiments for both insulating and metallic phases of SmNiO3. We further examined changes in geometry and electronic structures for hydrogen doping in a series of rare earth nickelates. These current findings provide physical insights for future experimental investigation to develop efficient metal-insulator switching devices.

First principles investigation of metal-insulator transitions in rare earth nickelates induced by chemical doping

2019 Spring National Meeting

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