@Article{CL.2025.223.223,
AUTHOR = {S. Saleem, U. Parveen, H. AL-Ghamdi, M. Yaseen, I. Sajjad, Nasarullah},
TITLE = {Half-metallicity and structural properties of low-concentration Fe-doped SrS alloys: a first-principles study},
JOURNAL = {Chalcogenide Letters},
VOLUME = {22},
YEAR = {2025},
NUMBER = {3},
PAGES = {223--237},
URL = {http://www.techscience.com/CL/v22n3/64902},
ISSN = {1584-8663},
ABSTRACT = {Present research reveals the doping effect on physical properties of Sr<sub>1-x</sub>Fe<sub>x</sub>S by employing 
ab-initio calculations. The negative formation energy and optimization outcomes exhibit the 
stability of the Sr<sub>1-x</sub>Fe<sub>x</sub>S alloys with ferromagnetic phase. Spin dependent band structure 
(BS) and density of states (DOS) interpret that Sr<sub>1-x</sub>Fe<sub>x</sub>S revealed half metallic 
ferromagnetic (HMF) nature at 6.25% and 12.5% of Fe doping while metallic character is 
revealed at 25% concentration of dopant. Spin-up state of Sr<sub>0.9375</sub>Fe<sub>0.0625</sub>S and 
Sr<sub>0.8750</sub>Fe<sub>0.1250</sub>S depicts semiconductive behavior with bandgap value of 2.01/2.33 eV, 
correspondingly, while metallic in spin-down channel. The magnetism in the system is 
mainly originated because of Fe-d state that further confirmed from magnetic spin density. 
The total magnetic moments are 4.001, 7.9889, 16.0180 (µΒ) for 6.25%, 12.5% and 25% 
doping, respectively. Furthermore, optical features are investigated to explore the role of 
concentration on the response of alloys to incident light (0-10 eV). The ε1(0) value are 13.4, 
26.9, 70.1 for Sr<sub>0.9375</sub>Fe<sub>0.0625</sub>S, Sr<sub>0.8750</sub>Fe<sub>0.1250</sub>S and Sr<sub>0.75</sub>Fe<sub>0.25</sub>S, respectively. The maximum 
absorption exists within of 3.4-7.89 eV for the studied compounds that make them suitable 
material for UV optoelectronic devices. Thus, the investigated alloys can be employed for 
spintronic and optical device usages. },
DOI = {10.15251/CL.2025.223.223}
}