Inverse Design of 2D Altermagnetic Metal-Organic Framework Monolayers from Huckel Theory of Nonbonding Molecular Orbitals.

ABSTRACT: Altermagnets, characterized by spontaneous spin-splitting without net magnetization, are challenging to realize due to their unique spin group symmetries. Two-dimensional (2D) magnetic metal-organic frameworks (MOFs), with tunable topologies and spins, offer promising platforms for achieving altermagnetism. In this study, we propose a general strategy to create 2D altermagnetic monolayers by bridging Cr with organic ligands exhibiting nonbonding molecular orbitals (NBMOs) based on the Hückel molecular orbital theory and first-principles calculations. Three 2D MOFs, namely, Cr(diz)₂, Cr(c-pyr)₂, and Cr(f-pid)₂ (diz = 1,3-diazete, c-pyr = pyrrolo[3,4-c]pyrrole, f-pid = pyrrolo[3,4-f]isoindole), are constructed using t

SUBMITTER: Che Y 

PROVIDER: S-EPMC11775709 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature