DFT insights into LaFeO 3 with Mn substitution: A promising path to energy-efficient magneto-optical applications.

Autor: Tariq S; Faculty of Science and Technology, Department of Physics, University of Central Punjab, Lahore, Pakistan., Alrashdi AO; King Abdulaziz City for Science and Technology, Riyadh, Saudi Arabia., Al Bahir A; Chemistry Department, Faculty of Science, King Khalid University, Abha, Saudi Arabia., Gilani SMS; Department of Physics, University of Okara, Pakistan., Hamioud F; Nottingham College, Science Faculty, Nottingham, United Kingdom., Mubarak AA; Physics Department, College of Science and Arts-Rabigh, King Abdulaziz University, Rabigh, Saudi Arabia., Ahmed A; Centre of Excellence in Solid State Physics, University of the Punjab, Lahore, Pakistan., Saad H-E MM; Department of Physics, College of Science and Arts in Al-Muthnib, Qassim University, Saudi Arabia.
Jazyk: angličtina
Zdroj: Journal of computational chemistry [J Comput Chem] 2024 May 05; Vol. 45 (12), pp. 843-854. Date of Electronic Publication: 2023 Dec 27.
DOI: 10.1002/jcc.27286
Abstrakt: In recent years, the demand for electronic materials has significantly increased, driven by industrial needs and the pursuit of cost-efficient alternatives. This comprehensive study investigates the effects of Mn substitution on LaFeO 3 through the implementation of the GGA approach in density functional theory. The research findings demonstrate remarkable consistency with the experimental outcomes reported in the existing literature pertaining to the studied compounds. However, this study unveils novel insights into the mechanical and optical characteristics of the doped structures, which have not been previously reported. The structural stability is rigorously examined through multiple stability criteria, encompassing structural optimization, tests of elastic stability, and enthalpy of formation calculations. Furthermore, the electronic and optical properties of the compounds exhibit exceptional improvements in conductivity and reflectivity as a result of the doping process. The band structure analysis reveals the presence of a Moss-Burstein shift. Investigation of the magnetic properties indicates an increase in the magnetic moment value due to the Fe-Mn degeneracy resulting from increased Mn content. Mechanical analysis of the elastic moduli B, G, and Y demonstrates an enhanced strength and metal-like conductivity, attributed to the induced anharmonicity. Moreover, the internal strain factor suggests a higher degree of bond flexibility, implying potential applications of these compounds in flexible electronics.
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Databáze: MEDLINE
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