标题：ScVO_4: Explorations of novel crystalline inorganic optical materials in rare-earth orthovanadate systems
作者：Cong, H.;Zhang, H.;Yao, B.;Yu, W.;Zhao, X.;Wang, J.;Zhang, G.
作者机构：[Cong, H] State Key Laboratory of Crystal Materials, Institute of Crystal Materials, Shandong University, Jinan 250100, China;[ Zhang, H] State Key La 更多
来源：Crystal growth & design
摘要：Novel tetragonal scandium orthovanadate crystals doped with neodymium ions (Nd:ScVO_4) have been successfully grown with the floating zone (FZ) method for applications in photonic devices. High-temperature stability studies and X-ray structural studies show that thermally induced vanadium oxide vaporization triggers a series of topological transitions from the rutile lattice to the defect fluorite lattice when crystallization begins in the ScVO_4 melt. Besides zircon-type ScVO_4 and bixbyite-type Sc_2O_3, a third form with metallic properties called tetragonal Sc_2VO_5 was thus obtained. Ab initio calculations further reveal that such structural transitions at high-temperature are directly driven by increasing covalency in the scandium-oxygen bonds and are energetically favored. In addition, the anisotropic mechanical and optical properties of ScVO_4, such as elastic stiffness, Young\'s modulus, dielectric constants, and refractive index, were calculated using density functional theory and evaluated for future applications. The calculated results tend to support the experimental data.