Electronic energy structure and optical properties of In4CdI6 from ab initio calculations
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 (mv) 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.
Versions
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BibTeX
@misc{semkiv2026electronic,
title = {{Electronic energy structure and optical properties of In$_4$CdI$_6$ from $\textitab initio$ calculations}},
author = {I. V. Semkiv and N. T. Pokladok and F. O. Ivashchyshyn and A. I. Kashuba},
howpublished = {arXiv},
year = {2026},
month = sep,
doi = {10.48550/arxiv.2609.23644},
eprint = {2609.23644},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2609.23644},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - Electronic energy structure and optical properties of In_4CdI_6 from ab initio calculations
AU - I. V. Semkiv
AU - N. T. Pokladok
AU - F. O. Ivashchyshyn
AU - A. I. Kashuba
PY - 2026
DA - 2026/09/29
PB - arXiv
DO - 10.48550/arxiv.2609.23644
UR - https://arxiv.org/abs/2609.23644
AB - This work presents the ab initio calculations of the electronic energy spectrum of the In_4CdI_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 (m_c) and holes (m_v) for In_4CdI_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_4CdI_6 as the refractive index n, and the extinction coefficient k.
ER -