Abstract
The exploration of dielectric ceramics with excellent dielectric responses at Gigahertz band and Terahertz band is becoming urgent for the upcoming 6th generation wireless communication. In this work, we propose a new approach to design novel dielectric ceramics by using the density functional theory. According to the analysis of Electron Localization Functions (ELF), Density of States (DOS) and crystal bond lengths, it indicates that the strategy of co-doping with lithium and fluorine will contribute to a much more stable crystal structure of Li0.5NaY9(SiO4)6O2F0.5 as compared to that of NaY9(SiO4)6O2. Furthermore, we report the innovative synthesis of a Li0.5NaY9(SiO4)6O2F0.5 oxyfluoride ceramic, a solid solution with a wide sintering temperature range, along with an in-depth analysis of its crystal structure, dielectric responses at both Gigahertz band and Terahertz band, which shows the promising application of Li0.5NaY9(SiO4)6O2F0.5 in the 6G wireless communication.
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