Journal
PHYSICAL REVIEW B
Volume 100, Issue 24, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.100.245418
Keywords
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Funding
- European Research Council [617196]
- IDRIS/GENCI Orsay [t2019091393]
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The spin crossover in organometallic molecules constitutes one of the most promising routes towards the realization of molecular spintronic devices. In this paper, we explore the hybridization-induced spin crossover in metal-organic complexes. We propose a minimal many-body model that captures the essence of the spin-state switching, thus providing insight into the underlying physics. Combining the model with density functional theory (DFT), we then study the spin crossover in isomeric structures of Ni-porphyrin (Ni-TPP). We show that metal-ligand charge transfer plays a crucial role in the determination of the spin state in Ni-TPP. Finally, we propose a spin-crossover mechanism based on mechanical strain, which does not require a switch between isomeric structures.
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