发表机构
Lviv Polytechnic National University（利沃夫理工大学）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
本研究通过DFT（LDA、GGA-PBE/PBEsol和HSE06）计算In4CdI6的电子能带结构，确定带隙类型、有效质量、态密度及介电函数，并导出折射率和消光系数等光学性质。
AI 中文摘要
本工作对In$_{4}$CdI$_{6}$化合物的电子能谱进行了\textit{ab initio}计算。研究在密度泛函理论（DFT）框架内进行，使用了局域密度近似（LDA）和广义梯度近似（GGA）赝势，以及Heyd-Scuseria-Ernzerhof（HSE06）杂化泛函。GGA近似采用PBE和PBEsol交换关联泛函实现。基于电子能带结构，确定了最小带隙的类型，并对价带和导带的能级色散进行了分析。此外，确定了In$_{4}$CdI$_{6}$中电子（$\textit{m}_{c}$）和空穴（$\textit{m}_{v}$）的有效质量。能带分析辅以态密度（DOS）的计算。基于电子能谱，计算了介电函数的实部和虚部。利用Kramers-Kronig关系，我们还推导了In$_{4}$CdI$_{6}$的基本光学函数，如折射率$\textit{n}$和消光系数$\textit{k}$。
英文摘要
This work presents the $\textit{ab initio}$ calculations of the electronic energy spectrum of the In$_{4}$CdI$_{6}$ compound. The study was conducted within the framework of density functional theory (DFT), using local density approximation (LDA) and general gradient approximation (GGA) pseudopotentials, and the Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional. The GGA approximation was implemented using the PBE and PBEsol exchange-correlation functional. Based on the electronic energy structure, the type of the minimum band gap was determined, and an analysis of the energy level dispersion for both the valence and conduction bands was performed. Furthermore, the effective masses of electrons ($\textit{m}_{c}$) and holes ($\textit{m}_{v}$) for In$_{4}$CdI$_{6}$ were established. The energy band analysis was complemented by the calculation of the density of states (DOS). Based on the electronic energy spectrum, the real and imaginary components of the dielectric function are calculated. Using the Kramers-Kronig relations, we also derive such fundamental optical functions of In$_{4}$CdI$_{6}$ as the refractive index $\textit{n}$, and the extinction coefficient $\textit{k}$.
Comments10 pages, 5 figures
Journal refCondens. Matter Phys. 2026, 29 (3), 33704
