Exploring Spin-Phonon Coupling in Magnetic 2D Metal-Organic Frameworks.

ABSTRACT: Layered magnetic metal-organic frameworks (MOFs) are an emerging class of materials that can combine the advantages of both MOFs and 2D magnetic crystals. The recent discovery of large coercivity and long-range magnetic ordering up to 515 K in a layered MOF of general formula MCl₂(pyz)₂ (M = transition metal, pyz = pyrazine) offers an exciting versatile platform to achieve high-T_C magnetism at the 2D limit. In this work, we investigate the exfoliation feasibility down to the monolayer of VCl₂(pyz)₂ and CrCl₂(pyz)₂ by means of first-principles calculations. We explore their structural, electronic, magnetic and vibrational properties, as well as the effect of halide substitution. Then, we provide a full analysis of

SUBMITTER: Lopez-Alcala D 

PROVIDER: S-EPMC10097403 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature