Crystal growth, dislocation, thermodynamic and optical properties, and electronic structure of Mg2SiO4 single crystals

Abstract

In this paper, a promising method for growing large-sized and high-quality Mg₂SiO₄ single crystals was explored, and a transparent Mg₂SiO₄ single crystal, 30 mm in diameter and 80 mm in length, was successfully grown by the Czochralski method. The morphology of dislocation was studied by chemical etching and explained by surface energy based on the density functional theory (DFT) method. And the anisotropy of its thermodynamic and optical properties was studied. The experimental results showed a maximum Mohs hardness of 6.84 and the highest thermal conductivity of 11.73 W m⁻¹ K⁻¹, indicating that Mg₂SiO₄ has higher hardness and better thermal properties. Furthermore, the refractive index curves along the three principal axes in the range of 200–1700 nm and transmittance curves in the range of 200–2500 nm were obtained. The maximum phonon energy of the Mg₂SiO₄ crystal was determined. Finally, the band structure and density of states (DOS) were calculated based on the DFT method. These results provide an important reference for the application of Mg₂SiO₄ as a near-infrared tunable laser crystal host.