First-Principles Statistical Mechanics Study of Magnetic Fluctuations and Order-Disorder in the Spinel LiNi_0.5Mn_1.5O₄ Cathode.

ABSTRACT: While significant magnetic interactions exist in lithium transition metal oxides, commonly used as Li-ion cathodes, the interplay between magnetic couplings, disorder, and redox processes remains poorly understood. In this work, we focus on the high-voltage spinel LiNi_0.5Mn_1.5O₄ (LNMO) cathode as a model system on which to apply a computational framework that uses first principles-based statistical mechanics methods to predict the finite temperature magnetic properties of materials and provide insights into the complex interplay between magnetic and chemical degrees of freedom. Density functional theory calculations on multiple distinct Ni-Mn orderings within the LNMO system, including the ordered ground-state structure (space group P4₃32)

SUBMITTER: Garcia Ponte GE 

PROVIDER: S-EPMC11905207 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature