Structural, Electronic, and Magnetic Properties of Sr\(_{1-x}\)Mn\(_{x}\)F\(_{2}\) Alloys Studied by First-principles Calculations

Hoat Do Minh; Jonathan Guerrero Sanchez; Rodrigo Ponce  Perez; Juan Francisco  Rivas Silva; Gregorio Hernandez Cocoletzi

doi:10.15625/0868-3166/16457

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Authors

Hoat Do Minh \(^1\)Computational Laboratory for Advanced Materials and Structures, Advanced Institute of Materials Science, Ton Duc Thang University, Ho Chi Minh City, Vietnam
\(^2\)Faculty of Applied Sciences, Ton Duc Thang University, Ho Chi Minh City, Vietnam
Jonathan Guerrero Sanchez Universidad Nacional Autónoma de México, Centro de Nanociencias y Nanotecnología, Apartado Postal 14, Ensenada, Baja California, Código Postal 22800, Mexico
Rodrigo Ponce Perez Universidad Nacional Autónoma de México, Centro de Nanociencias y Nanotecnología, Apartado Postal 14, Ensenada, Baja California, Código Postal 22800, Mexico
Juan Francisco Rivas Silva Benemérita Universidad Autónoma de Puebla, Instituto de Física, Apartado Postal J-48, Puebla 72570, Mexico
Gregorio Hernandez Cocoletzi Benemérita Universidad Autónoma de Puebla, Instituto de Física, Apartado Postal J-48, Puebla 72570, Mexico

DOI:

https://doi.org/10.15625/0868-3166/16457

Abstract

In this work, the structural, electronic, and magnetic properties of the Sr\(_{1-x}\)Mn\(_{x}\)F\(_{2}\) (x = 0, 0.25, 0.5, 0.75, and 1) compounds are investigated using first-principles calculations. Crystallizing in fluorite structure, SrF\(_{2}\) is a magnetism-free indirect gap insulator with band gap of 11.61 eV as determined by the reliable mBJK functional. Mn substitution induces the magnetic insulator behavior as both spin configurations exhibit large band gaps with a strong spin-polarization. Specifically, spin-up energy gaps of 8.554, 7.605, 6.902, and 6.154 eV are obtained for Sr\(_{0.75}\)Mn\(_{0.25}\)F\(_{2}\), Sr\(_{0.5}\)Mn\(_{0.5}\)F\(_{2}\), Sr\(_{0.25}\)Mn\(_{0.75}\)F\(_{2}\), and MnF\(_{2}\), respectively. Whereas, the spin-down state shows larger values of 8.569, 8.864, 9.307, and 9.837 eV, respectively. Consequently, significant magnetization is induced and an integer total spin magnetic moment of 5 \(\mu_{B}\) is obtained, being produced mainly by the spin-up Mn-3d state. Finally, the formation enthalpy and cohesive energy are determined, which indicate good thermodynamic and structural stability of the studied materials. Results suggest that Mn substitution at the Sr-sites of SrF\(_{2}\) compound may be an efficient approach to create new magnetic materials to be used in the spintronic devices.

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