Publication Date

9-1-2020

Department

Ames Laboratory; Materials Science and Engineering

Campus Units

Materials Science and Engineering, Ames Laboratory

OSTI ID+

1616738

Report Number

IS-J 10204

DOI

10.1016/j.jmmm.2020.166882

Journal Title

Journal of Magnetism and Magnetic Materials

Volume Number

509

First Page

166882

Abstract

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, TC). 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 TC. The Gd-Co system exhibits an enormous exchange splitting energy among Co-3d electrons, vastly overwhelming the vanishing Gd 5d exchange splitting. 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.

DOE Contract Number(s)

AC02-07CH11358

Language

en

Publisher

Iowa State University Digital Repository, Ames IA (United States)

Available for download on Wednesday, April 07, 2021

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