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Exploring Spin-Phonon Coupling in Magnetic 2D Metal-Organic Frameworks.
| Content Provider | Europe PMC |
|---|---|
| Author | López-Alcalá, Diego Ruiz, Alberto M. Baldoví, José J. |
| Editor | Sort, Jordi Rius, Gemma |
| Copyright Year | 2023 |
| 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-TC 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 the spin-phonon coupling (SPC) in both 2D derivatives. Our calculations reveal a low SPC and thermal evolution of the magnetic exchange interactions and single-ion anisotropy mainly governed by low-frequency phonon modes. Finally, we provide chemical insights to improve the performance of these magnetic 2D MOFs based on the effective manipulation of the phonon modes that can present a major impact on their magnetic properties. |
| Journal | Nanomaterials (Basel, Switzerland) |
| Volume Number | 13 |
| PubMed Central reference number | PMC10097403 |
| Issue Number | 7 |
| PubMed reference number | 37049265 |
| e-ISSN | 20794991 |
| DOI | 10.3390/nano13071172 |
| Language | English |
| Publisher | MDPI |
| Publisher Date | 2023-03-25 |
| Access Restriction | Open |
| Rights License | Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). © 2023 by the authors. |
| Subject Keyword | metal-organic frameworks 2D magnetism spin-phonon coupling first principles coordination chemistry |
| Content Type | Text |
| Resource Type | Article |
| Subject | Chemical Engineering Materials Science |
