@Article{CL.2024.219.695,
AUTHOR = {M. Zanib, M. A. Yasir, N. A. Noor, S. Mumtaz, Mohammad K. Al-Sadoon},
TITLE = {Ab-initio simulation of ferromagnetic chalcogenide CdCe<sub>2</sub>X<sub>4</sub> (X = S, Se) spinels  for optoelectronic applications},
JOURNAL = {Chalcogenide Letters},
VOLUME = {21},
YEAR = {2024},
NUMBER = {9},
PAGES = {695--705},
URL = {http://www.techscience.com/CL/v21n9/64933},
ISSN = {1584-8663},
ABSTRACT = {DFT approach was employed to examine the mechanical and optoelectronic properties of 
CdCe<sub>2</sub>X<sub>4</sub> (X = S, Se) for investigating their fundamental attributes leading to the FM 
semiconducting capabilities. In this letter, we computed the precise spin-polarized electrical 
characteristics using mBJ potential and evaluated the physical and mechanical features via 
PBEsol-GGA functional. The materials' brittleness has been disclosed by the obtained 
elastic parameters and related components. According to the analysis of band structure 
configuration and density of states plots, the aforementioned composites are accounted to 
be the most durable. In the FM phase, these compounds’ durability is because of rare earth 
Ce ions’ exchange splitting within the crystal structure, which is prompted by p-d 
hybridization. Band exchange splitting has been significantly affected by the participation 
among impurity cations and resident anions as well as by their spin, charge, and magnetism. 
In addition, the present study entailed a thorough analysis of the dielectric parameter, which 
in turn gained insight into the compound's spectral behavior. FM semiconducting features 
played vital role in scientific improvements of photovoltaic appliances. The parameters 
estimated in the current investigation might help scientists to explore modifications in the 
functionality of CdCe<sub>2</sub>X<sub>4</sub> (X = S, Se). },
DOI = {10.15251/CL.2024.219.695}
}