Investigation of the structural, electronic, mechanical, and optical properties of NaXCl<sub>3</sub> (X = Be, Mg) using density functional theory
Aiman Jehan, Mudasser Husain, Vineet Tirth, Ali Algahtani, Muhammad Uzair, Nasir Rahman, Aurangzeb Khan, Saima Naz Khan
Abstract
. We analyze both the total and partial density of states to gain insight into the contributions of different electronic states to the band structure. Furthermore, optical characteristics, including the dielectric function, absorption coefficient, refractive index, and reflectivity, are investigated across an energy spectrum ranging from 0 to 15 eV. These findings can offer a comprehensive insight into the development of advanced electronic devices with improved efficiency and enhanced capabilities. Furthermore, they have the capacity to inspire experimental researchers to delve further into this field for subsequent explorations.