Electronic structure of LiOsO3: Electron energy-loss spectroscopy and first-principles study

Electronic structure of LiOsO3 were investigated by using first-principle calculations and electron energy loss spectroscopy (EELS). According to the calculated densities of states, the interband transitions from valence band (VB) to conduction band (CB) to the low energy loss spectrum were assigned. The hybridization of O 2p with Os 5d was critical to the coexistence of metal and ferroelectricity in LiOsO3. From the simulation of the energy loss near-edge structure (ELNES), the fine structure of O K-edge was in good agreement with the experimental spectrum, while the core hole effect and spin-orbital coupling had little effect on the spectra.

Automated summary

The electronic structure of LiOsO3 was investigated using first-principle calculations and electron energy loss spectroscopy (EELS). The hybridization of O 2p with Os 5d was found to be crucial for the coexistence of metal and ferroelectricity in LiOsO3. Simulation of energy loss near-edge structure (ELNES) showed good agreement between the fine structure of O K-edge and the experimental spectrum, with little effect from core hole effect and spin-orbital coupling on the spectra.