Year: 2026
Type: article
Abstract: This work presents the ab initio calculations of the electronic energy spectrum of the In4CdI6 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 (mc) and holes (mν) for In4CdI6 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 In4CdI6 as the refractive index n, and the extinction coefficient k.
Source: Condensed Matter Physics
DOI: 10.5488/cmp.29.33704
Institution: Lviv Polytechnic National University
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: diamond
OpenAlex ID: W7214007139