DFT insights into LaFeO3 with Mn substitution: A promising path to energy‐efficient magneto‐optical applications

Author:

Tariq Saad1,Alrashdi Ayash O2,Al Bahir Areej3,Gilani S. M. Sohail4,Hamioud Farida5,Mubarak A. A.6,Ahmed Afaq7,Saad H.‐E M. Musa8

Affiliation:

1. Faculty of Science and Technology, Department of Physics University of Central Punjab Lahore Pakistan

2. King Abdulaziz City for Science and Technology Riyadh Saudi Arabia

3. Chemistry Department, Faculty of Science King Khalid University Abha Saudi Arabia

4. Department of Physics University of Okara Pakistan

5. Nottingham College Science Faculty Nottingham United Kingdom

6. Physics Department, College of Science and Arts—Rabigh King Abdulaziz University Rabigh Saudi Arabia

7. Centre of Excellence in Solid State Physics University of the Punjab Lahore Pakistan

8. Department of Physics, College of Science and Arts in Al‐Muthnib Qassim University Saudi Arabia

Abstract

AbstractIn 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 LaFeO3 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.

Funder

King Khalid University

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

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