Theoretical investigation of the electronic structure and magnetic properties of Ru doped LiFeAs.

Manza Zityab Kasiab, Kumneger Tadele, Mesfin Asfaw Afrassa, Omololu Akin-Ojo, Tesfaye Feyisa Hurrisa

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Article in Scientific reports, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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5 authors.

Manza Zityab KasiabDepartment of Applied Physics, College of Applied Natural Science, Adama Science and Technology University, P.O.Box 1888, Adama, Ethiopia. manza.zityab@research.astu.edu.et.

Kumneger TadeleDepartment of Applied Physics, College of Applied Natural Science, Adama Science and Technology University, P.O.Box 1888, Adama, Ethiopia.

Mesfin Asfaw AfrassaDepartment of Applied Physics, College of Applied Natural Science, Adama Science and Technology University, P.O.Box 1888, Adama, Ethiopia.

Omololu Akin-OjoDepartment of Physics, University of Ibadan, Oyo, Nigeria.

Tesfaye Feyisa HurrisaDepartment of Applied Physics, College of Applied Natural Science, Adama Science and Technology University, P.O.Box 1888, Adama, Ethiopia.

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6 · The paper itself

Abstract

This study performed first-principles calculations using Density Functional Theory (DFT) and DFT+U within the Quantum-Espresso package. . The electronic structure and magnetic properties of Ru-doped LiFeAs were systematically analyzed at doping concentrations of 25%, 50%, and 100%, revealing significant modifications induced by Ru substitution. The optimized lattice parameter of pristine LiFeAs is 3.767 Å, in excellent agreement with the experimental value of 3.77 Å. Upon 25% Ru substitution, the lattice parameter expands slightly to 3.786 Å, reflecting the structural response to partial Ru incorporation. The computed electronic structure and magnetic properties of LiFe

Indexed as

Density functional theoryDensity of statesElectronic structureFermi surfacePhonon dispersion frequency

Identifiers

PMID41125613

DOI10.1038/s41598-025-20774-4

PMCPMC12546609

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