First-principles study on structural, electronic, magnetic and thermodynamic properties of lithium ferrite LiFe₅O₈.

ABSTRACT: Lithium ferrite, LiFe₅O₈ (LFO), has attracted great attention for various applications, and there has been extensive experimental studies on its material properties and applications. However, no systematic theoretical study has yet been reported, so understanding of its material properties at the atomic scale is still required. In this work, we present a comprehensive investigation into the structural, electronic, magnetic and thermodynamic properties of LFO using first-principles calculations. We demonstrate that the ordered α-phase with ferrimagnetic spin configuration is energetically favourable among various crystalline phases with different magnetic configurations. By applying the DFT + U approach with U = 4 eV, we reproduce the lattice constant, ba

SUBMITTER: Kim SY 

PROVIDER: S-EPMC9134028 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature