WO$_3$多形性的声子介导红外光学性质的第一性原理预测
First-Principles Prediction of Phonon-Mediated Infrared Optical Properties of WO$_3$ Polymorphs
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中文总结 AI 辅助
本研究以WO$_3$为对象，采用第一性原理方法探究其多形性对中红外光学性质的影响，发现不同结晶相的光学性质差异显著，该方法可用于材料发现与定向设计。
中文摘要 AI 辅助
许多晶体存在多形性，会发生原子重排，形成属于不同对称群的晶胞。这些结构变化直接影响晶格振动模式，进而改变其中红外光学性质。本研究以具有多个温度依赖相的三氧化钨（WO$_3$）为代表体系，探究多形性对中红外光学行为的影响。采用完全第一性原理方法，研究WO$_3$的三个相并评估其中红外光学性质，发现三个结晶相之间存在显著差异，表明该方法可作为材料发现与定向设计的预测工具。
英文摘要
Many crystals exhibit polymorphism, undergoing atomic rearrangements that result in unit cells belonging to different symmetry groups. These structural changes directly affect lattice vibration modes and consequently influence their mid-infrared optical properties. In this study, we use tungsten trioxide (WO$_3$) as a representative system, owing to its multiple temperature-dependent phases, to study the impact of polymorphism on mid-infrared optical behaviour. Using a fully first-principles approach, we investigate three phases of WO$_3$ and evaluate their mid-infrared optical properties. Significant differences are observed among the three crystallographic phases, demonstrating the potential of this methodology as a predictive tool for materials discovery and targeted design.
