@Article{CL.2024.211.53,
AUTHOR = {N. Kanwal, M. Ishfaq, S. A. Aldaghfag, S. Saleem, M. Yaseen},
TITLE = {DFT insights on the Be<sub>1-x</sub>Cr<sub>x</sub>S alloys for optoelectronic and magnetic devices},
JOURNAL = {Chalcogenide Letters},
VOLUME = {21},
YEAR = {2024},
NUMBER = {1},
PAGES = {53--63},
URL = {http://www.techscience.com/CL/v21n1/65072},
ISSN = {1584-8663},
ABSTRACT = {In this work, the electro-optical and magnetic characteristics of Be<sub>1-x</sub>Cr<sub>x</sub>S (x= 6.25%, 
12.5% and 25%) are brought into investigation by employing full potential linearized 
augmented plane wave (FP-LAPW) scheme designed within density functional theory 
(DFT). The stability of the Be<sub>1-x</sub>Cr<sub>x</sub>S alloy is justified by the negative values of formation 
energy. The band structures and density of states are examined by using GGA functional. 
Be<sub>1-x</sub>Cr<sub>x</sub>S compound demonstrates the half-metallic (HM) ferromagnetic behavior for all 
doping concentrations; spin-up channel reveals the metallic character and other spin 
version displays the semiconductor (SC) behavior. The values of total magnetic moment 
(µB) are recorded as 4.0 8.0 and 16.0 µB for corresponding 6.25%, 12.5% and 25%, which 
mainly arises owing to Cr-3d state. Moreover, optical features including dielectric function 
ε(ꞷ), reflectivity, refraction, and absorption are explored within range of 0-10 eV. The 
maximum absorption of incident photons was found in ultraviolet (UV) span which 
implies their importance for optoelectronic applications. Results reveal that the studied 
alloy has potential applications in magnetic and optoelectronic gadgets. },
DOI = {10.15251/CL.2024.211.53}
}