Crystal growth and calculation of the electronic band structure and density of states of Li3Cs2B5O10

Abstract

A colourless single crystal of Li₃Cs₂B₅O₁₀ with dimensions of 20 × 15 × 4 mm³ has been grown. It was obtained from the stoichiometric melt using the top-seeded solution growth method in air. The infrared spectroscopy data, density and hardness of the Li₃Cs₂B₅O₁₀ crystal were measured. The measured density is in agreement with the calculated one and the hardness is about 4 Mohs. The GII value is larger than the BSI value, indicating that the lattice-induced strain is stronger than the electronic strain. Using the structural parameters of the single crystal Li₃Cs₂B₅O₁₀, we present a first-principles study of its electronic structure. The calculated band structures and the density of states of Li₃Cs₂B₅O₁₀ suggest that its indirect energy gap is 5.16 eV. The linear optical properties are examined based on the dielectric function. Our calculated bond lengths show a reasonable agreement with the experimental data.