Experimental and first-principle investigation of magnetic properties and exchange interactions in lithium-containing garnet

This work presents a comprehensive investigation into the magnetic properties and exchange interactions of the lithium-containing garnet Li3Gd3Te2O12, a material of considerable interest for its potential applications in energy storage and spintronic devices. Garnets, with their versatile structural framework and exceptional chemical stability, offer a promising platform for solid-state lithium-ion batteries. We synthesized polycrystalline Li3Gd3Te2O12 via a ceramic method and characterized its structural and magnetic attributes through X-ray diffraction (XRD) and magnetic susceptibility measurements, revealing a body-centered cubic configuration and intrinsic antiferromagnetic (AFM) interactions. First-principles calculations based on density functional theory (DFT) allowed for the determination of exchange coupling constants. Monte Carlo method based atomistic simulation is used to simulate the Li3Gd3Te2O12 particles' collective behaviours, elucidating the spin dynamics and transition temperature of the compound. These findings enhance the understanding of the intrinsic magnetic mechanisms in Li3Gd3Te2O12 and AFM materials possessing similar crystal structures, which can shed light on future designs of functional materials with specialized magnetic and electrochemical applications.

Duke Scholars

Author Xiawa Wang DKU Faculty