Abstract
The effect of Ho doping on Lu2SiO5 lattice parameters and its occupation preference were investigated by experimentally and theoretically. A series of (Lu1-xHox)2SiO5 precursors were synthesized by a Sol-gel processing, the phase evolution behaviors were explored by XRD characterization after being calcined under temperatures ranging from 975 °C to 1300 °C. It was discovered that the crystallization temperature of synthetic precursors from amorphous to X1-(Lu1-xHox)2SiO5 phase was about 975 °C, and the temperatures of phase transformation from X1-(Lu1-xHox)2SiO5 to X2-(Lu1-xHox)2SiO5 varied from 1100–1300 °C. The defect formation energies of Ho substituted in X2- Lu2SiO5 were obtained by first-principles calculations, which indicated that the Ho3+ was prone to occupy the coordination polyhedral of [LuO7]. Furthermore, it was found that the introduction of Ho into X2- Lu2SiO5 caused the increasing of lattice parameters and the distortion of [LuO7] coordination polyhedron, which contributed to regulate and control the physical and chemical properties.
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