Fratesi, G. and Achilli, S. and Orlando, F. and Marino, M. and Molteni, E. and Onida, G. (2023) Tuning electronic and magnetic properties of ultrathin and bulk magnetic oxides by adsorption of organic molecules. Il nuovo cimento C, 46 (4). pp. 1-4. ISSN 1826-9885
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Abstract
By using the Hubbard-corrected density functional theory (DFT+U), we investigate the surface of bulk transition metal monooxides, studying the interaction with adsorbed molecules with/without intrinsic magnetic charac ter. For the paradigmatic case of pentacene/NiO(001), we see that interaction only moderately affects the surface ground state magnetization. Conversely, ultrathin magnetic layers appear controllable by the adsorption of an organic layer, as we see by our DFT investigation for the interface formed by a C60 molecular layer on a two-dimensional Cr4O5 layer supported on Fe(001). There, the local hybridization between the electronic states of C60 and Cr4O5 is able to modify the magnetic coupling of the Cr atoms: molecules turn the ferromagnetic intra-layer coupling into an antiferromagnetic one; further patterning of the substrate spin polarization can be achieved by controlling the molecular adsorption site.
| Item Type: | Article |
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| Subjects: | 500 Scienze naturali e Matematica > 530 Fisica |
| Depositing User: | Marina Spanti |
| Date Deposited: | 05 Feb 2024 11:03 |
| Last Modified: | 05 Feb 2024 11:03 |
| URI: | http://eprints.bice.rm.cnr.it/id/eprint/22684 |
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