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首页> 外文期刊>Crystal growth & design >ScVO_4: Explorations of novel crystalline inorganic optical materials in rare-earth orthovanadate systems
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ScVO_4: Explorations of novel crystalline inorganic optical materials in rare-earth orthovanadate systems

机译：ScVO_4：稀土原钒酸盐体系中新型晶体无机光学材料的探索

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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.
机译：掺有钕离子（Nd：ScVO_4）的新颖的四方scan酸钒原晶体已成功通过浮区（FZ）方法生长，用于光子器件。高温稳定性研究和X射线结构研究表明，当ScVO_4熔体开始结晶时，热诱导的钒氧化物汽化会触发从金红石晶格到萤石缺陷晶格的一系列拓扑转变。除了锆石型ScVO_4和方铁矿型Sc_2O_3之外，还获得了具有金属性质的第三种形式，称为四方Sc_2VO_5。从头算计算还表明，这种高温下的结构转变直接由by-氧键中共价键的增加直接驱动，因此受到了能量的支持。另外，使用密度泛函理论计算了ScVO_4的各向异性力学和光学特性，例如弹性刚度，杨氏模量，介电常数和折射率，并对其进行了评估，以备将来应用。计算结果倾向于支持实验数据。

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