Electronic structure, magnetic properties, and exchange splitting of gadolinium intermetallics

Ensign, Brian; Choudhary, Renu; Ucar, Huseyin; Paudyal, Durga

doi:10.1016/j.jmmm.2020.166882

Electronic structure, magnetic properties, and exchange splitting of gadolinium intermetallics

Journal Article · Tue Apr 07 00:00:00 EDT 2020 · Journal of Magnetism and Magnetic Materials

DOI:https://doi.org/10.1016/j.jmmm.2020.166882· OSTI ID:1616738

Ensign, Brian ^[1]; Choudhary, Renu ^[1]; Ucar, Huseyin ^[2]; Paudyal, Durga ^[1]

Iowa State Univ., Ames, IA (United States)
California State Polytechnic Univ., Pomona, CA (United States)

Here, we report here the electronic structure calculations of the magnetic moment, magneto-crystalline anisotropy energy (MAE), and density of states (DOS) of Gd-metal, GdAl₂, GdAl₃, GdCo₂, GdCo₃, and GdCo₅. From the DOS, the exchange splitting energy is derived to map ferrimagnetic to paramagnetic phase transition (Curie temperature, T_C). The employed theoretical method here is based on advanced density functional theory, specifically the linearized augmented plane wave method (LAPW) within the local spin density approximation (LSDA), including spin–orbit coupling (SOC) and Hubbard model parameter (U). DOS analysis of both Gd-Al and Gd-Co systems reveals a strong correlation between exchange splitting energy and T_C. The Gd-Co system exhibits an enormous exchange splitting energy among Co-3d electrons, vastly overwhelming the vanishing Gd 5d exchange splitting. Finally, these findings suggest that exchange splitting of Co-3d electrons plays a key role in the ground state magnetism and magnetic transition temperatures in these materials.

View Accepted Manuscript (DOE)

Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1616738

Alternate ID(s):: OSTI ID: 1615683

Report Number(s):: IS-J--10,204

Journal Information:: Journal of Magnetism and Magnetic Materials, Journal Name: Journal of Magnetism and Magnetic Materials Journal Issue: C Vol. 509; ISSN 0304-8853

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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