First-Principles Study of Europium Doping Effects on SmMnO₃ Perovskite for Energy Conservation in Electronic Devices

First-Principles Study of Europium Doping Effects on SmMnO₃ Perovskite for Energy Conservation in Electronic Devices

Peshal Pokharel ^1,2,3, Shashit Kumar Yadav², Nurapati Pantha¹, Devendra Adhikari²

Central Department of Physics, Tribhuvan University, Kritipur, Nepal¹,

Department of Physics, Mahendra Morang Adarsha Multiple Campus, T. U., Biratnagar², Central Campus of Technology, Tribhuvan University, Dharan, Nepal³.



Abstract:

A perovskite compound SmMnO₃ can be used in different fields due to its outstanding magnetic and electrical characteristics. The influence of various doping concentrations of europium (Eu) on SmMnO₃ were investigated and explored its potential for energy conservation in electronic devices. The electronic, magnetic, and mechanical characteristics of both pristine and Eu-doped SmMnO₃ were systematically analyzed using density functional theory calculations. Elastic parameters, including elastic constants, bulk modulus, shear modulus, and Young's modulus, were determined using the stress-strain method. Both pristine and Eu-doped SmMnO3 exhibited mechanical stability and ductile behavior, with an anisotropy factor greater than 1. To assess thermal behavior, the Debye temperature was calculated using average sound velocity analysis. The shear, bulk, Young's moduli of elasticity, and Debye temperature of this specimen tend to decrease almost linearly with the doping level of the specimen with Eu. The band gap of SmMnO₃ was found to decrease from 2.72 eV to 0 eV when doping concentration of Eu was increased from 0 to 37.5%. The pure and doped SmMnO3 show the ferromagnetic behaviors and the magnetic moment changes with Eu doping; however, the relationship between the magnetic moment and the concentration of doping is not perfectly linear.

Keywords: Europium doping, electrical properties, magnetic properties, mechanical stability

References

[1] H. Inui, et. al., Mater. Trans., 63, 3, 394-401 (2022).

[2] B. Sahli, et. al., J. Alloys Compd.., 635, 163–172 (2015).