通过第一性原理研究调控稀土镓酸盐RGaO$_3$（R = Ho, Er, Tm）的结构、电子、光学和磁性质
Tailoring structural, electronic, optical, and magnetic properties of rare-earth gallates RGaO$_3$ (R = Ho, Er, Tm) via first-principles investigations
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中文总结 AI 辅助
本研究通过第一性原理计算，系统研究了稀土镓酸盐RGaO$_3$（R=Ho, Er, Tm）的结构、电子、光学和磁性质，发现ErGaO$_3$为半导体，HoGaO$_3$和TmGaO$_3$为半金属，并具有自旋选择性光学激发和高反射率等特性，适用于自旋电子学和光电子学应用。
中文摘要 AI 辅助
在密度泛函理论（DFT）框架内，采用全势线性化缀加平面波（FP-LAPW）方法对立方钙钛矿RGaO$_3$（R = Ho, Er, Tm）进行了从头计算。我们详细研究了它们的结构、电子、磁和光学性质。在优化构型中，晶格常数范围为3.83至3.85 Å。电子能带结构表明ErGaO$_3$呈半导体性，而HoGaO$_3$和TmGaO$_3$表现出半金属行为，这可能是由于自旋-轨道耦合与费米能级附近电子态的相互作用所致。半金属化合物（HoGaO$_3$、TmGaO$_3$）的光学响应强烈受其自旋极化电子结构支配。半导体自旋通道吸收紫外光子，而金属性或小带隙通道与红外光相互作用。这种双重行为实现了自旋选择性光学激发，与自旋电子学和光电子学应用相关。这些化合物表现出高表面反射率，其中TmGaO$_3$的最大反射率达到69%。此外，它们的光学电导主要发生在较高能量处，表明其适用于高能光电子应用。计算得到的磁矩表明该系列具有稳健的铁磁特性。
英文摘要
Ab initio calculations of cubic perovskites RGaO$_3$ (R = Ho, Er, Tm) were performed using the full-potential linearized augmented plane wave (FP-LAPW) method within the framework of density functional theory (DFT). We investigated their structural, electronic, magnetic, and optical properties in detail. In the optimized configurations, the lattice constants ranged from 3.83 to 3.85 A. The electronic band structures indicate that ErGaO$_3$ is semiconducting, whereas HoGaO$_3$ and TmGaO$_3$ exhibit half-metallic behavior, probably due to the interaction of spin-orbit coupling with the electronic states near the Fermi level. Optical response of half-metallic compounds (HoGaO$_3$,TmGaO$_3$) is strongly governed by their spin polarization electronic structure. The semiconducting spin channel absorbs ultraviolet photons, while metallic or small gap channel interacts with infrared light. This dual behavior enables spin selective optical excitation, relevant for spintronics and optoelectronics applications. These compounds show high surface reflectivity, with TmGaO$_3$ achieving a maximum reflectivity of 69%. Moreover, their optical conductivity mainly occurs at higher energies, indicating suitability for high-energy optoelectronic applications. The calculated magnetic moments suggest a robust ferromagnetic character across this series.
发表机构
- Qilu Institute of Technology（齐鲁理工学院）
- Kohat University of Science and Technology (KUST)（科哈特科学与技术大学）
- University of Science & Technology Bannu（班努科技大学）
- Shandong University（山东大学）
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