An orbital strategy for regulating the Jahn-Teller effect.

ABSTRACT: The Jahn-Teller effect (JTE) arising from lattice-electron coupling is a fascinating phenomenon that profoundly affects important physical properties in a number of transition-metal compounds. Controlling JT distortions and their corresponding electronic structures is highly desirable to tailor the functionalities of materials. Here, we propose a local coordinate strategy to regulate the JTE through quantifying occupancy in the [Formula: see text] and [Formula: see text] orbitals of Mn and scrutinizing the symmetries of the ligand oxygen atoms in MnO₆ octahedra in LiMn₂O₄ and Li_0.5Mn₂O₄. The effectiveness of such a strategy has been demonstrated by constructing P2-type NaLi _x Mn_{1 -}

SUBMITTER: Shang T 

PROVIDER: S-EPMC11339606 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature