The adsorption of organic molecules on antiferromagnetic surfaces forms interfaces with potential applications in organic spintronics devices. Molecules modify the dispersion of spin excitations in the substrate through charge transfer and crystal deformations, and offer the possibility to couple them to light excitations. Here, we follow an ab initio approach to the study of the interface between the magnetic organo-metallic molecule Fephthalocyanine and the (001) surface of NiO. By applying Hubbard-corrected density-functional theory (DFT + U) calculations we determine the most stable adsorption configuration as that with the molecule lying flat with Fe above a surface O atom. We find a strong hybridization between Fe orbitals and surface ones, with the Fe spin coupled antiferromagnetically to subsurface Ni through the O atom. Moderate changes to the magnetic structure of the components and charge displacements are shown. Optical spectra show reduced absorption onsets and are investigated for the possibility of a coupling with the system spin properties.

Ab-initio electronic, magnetic, and optical properties of Fe-phthalocyanine on NiO(001) / M. Marino, E. Molteni, S. Achilli, G. Fratesi. - In: INORGANICA CHIMICA ACTA. - ISSN 0020-1693. - 562:(2024), pp. 121877.1-121877.8. [10.1016/j.ica.2023.121877]

Ab-initio electronic, magnetic, and optical properties of Fe-phthalocyanine on NiO(001)

M. Marino
Primo
;
E. Molteni
Secondo
;
S. Achilli
Penultimo
;
G. Fratesi
Ultimo
2024

Abstract

The adsorption of organic molecules on antiferromagnetic surfaces forms interfaces with potential applications in organic spintronics devices. Molecules modify the dispersion of spin excitations in the substrate through charge transfer and crystal deformations, and offer the possibility to couple them to light excitations. Here, we follow an ab initio approach to the study of the interface between the magnetic organo-metallic molecule Fephthalocyanine and the (001) surface of NiO. By applying Hubbard-corrected density-functional theory (DFT + U) calculations we determine the most stable adsorption configuration as that with the molecule lying flat with Fe above a surface O atom. We find a strong hybridization between Fe orbitals and surface ones, with the Fe spin coupled antiferromagnetically to subsurface Ni through the O atom. Moderate changes to the magnetic structure of the components and charge displacements are shown. Optical spectra show reduced absorption onsets and are investigated for the possibility of a coupling with the system spin properties.
Organic spintronics; Spinterface; Iron-phthalocyanine; NiO(001) surface; Optical spectroscopy; DFT plus U
Settore FIS/03 - Fisica della Materia
Settore CHIM/02 - Chimica Fisica
   Selectively activated INFOrmation technology by hybrid Organic Interfaces (SINFONIA)
   SINFONIA
   EUROPEAN COMMISSION
   H2020
   964396
2024
9-dic-2023
Article (author)
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/1030368
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