The unique physical properties of LiTiO and MgTiO attracted extensive research interest in various fields, including new type batteries and high-temperature superconductors. However, the intricate mechanism governing the -orbital electron within this system still awaits further excavation. Herein, we employed the combinatorial laser molecular beam epitaxy technique to fabricate a high-quality composition-spread LiMgTiO film and evaluated its structure, composition, surface morphology and phonon modes by X-ray diffraction, X-ray photoelectron spectroscopy, atomic force microscopy, and Raman scattering spectroscopy. The optical constants and dielectric properties of diverse microregions with varying Li/Mg content over a wide spectral range (189–1658 nm) were measured nondestructively using spectroscopic ellipsometry, revealing the composition-dependent optical properties of LiMgTiO. By fitting the second derivative spectra (d/d) using the standard critical point model, five transitions within the detected spectral range were observed. Combining previous analyses and first-principles calculation, we attribute the critical points to crystal field (CF) transition → originating from the spin state of tetrahedral Li/Mg ions, the binding of Ti-related pairs and electron transitions between O-2 to Ti-3 orbits. This exploration of the precise structure of the -metal band provides a positive reference for the regulation and application of relevant devices.

中文翻译：

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高通量水平成分梯度Li1-xMgxTi2O4组合薄膜的成分相关光学、介电和d轨道电子特性

LiTiO和MgTiO独特的物理性质引起了各个领域的广泛研究兴趣，包括新型电池和高温超导体。然而，该系统内控制-轨道电子的复杂机制仍有待进一步挖掘。在此，我们采用组合激光分子束外延技术制备了高质量的成分扩散LiMgTiO薄膜，并通过X射线衍射、X射线光电子能谱、原子力显微镜、和拉曼散射光谱。使用光谱椭圆光度法无损测量了宽光谱范围（189-1658 nm）内不同 Li/Mg 含量的不同微区域的光学常数和介电特性，揭示了 LiMgTiO 的成分依赖性光学特性。通过使用标准临界点模型拟合二阶导数光谱 (d/d)，观察到检测到的光谱范围内的五个跃迁。结合之前的分析和第一性原理计算，我们将临界点归因于晶体场（CF）跃迁→源于四面体Li/Mg离子的自旋态、Ti相关对的结合以及O-2到Ti之间的电子跃迁-3个轨道。此次对β金属带精确结构的探索，为相关器件的调控和应用提供了积极的参考。