Many-body electronic structure and Kondo properties of cobalt-porphyrin molecules

Abstract

We use a combination of first principles many-body methods and the numerical renormalization-group technique to study the Kondo regime of cobalt-porphyrin compounds adsorbed on a Cu(111) surface. We find the Kondo temperature to be highly sensitive to both molecule charging and distance to the surface, which can explain the variations observed in recent scanning tunneling spectroscopy measurements. We discuss the importance of many-body effects in the molecular electronic structure controlling this phenomenon and suggest scenarios where enhanced temperatures can be achieved in experiments.

arXiv commentTo appear in Phys. Rev. B; Revised version (8 pages, 5 figs)

References in corpus (18)

• The numerical renormalization group method for quantum impurity systems
• Quasiparticle self-consistent $GW$ method; a basis for the independent-particle approximation
• The role of magnetic anisotropy in the Kondo effect
• Theory of the Fano Resonance in the STM Tunneling Density of States due to a Single Kondo Impurity
• Manipulating Kondo Temperature via Single Molecule Switching
• Optical excitations in organic molecules, clusters and defects studied by first-principles Green's function methods
• Nonequilibrium theory of scanning tunneling spectroscopy via adsorbate resonances: nonmagnetic and Kondo impurities
• Manipulation of Kondo Effect via Two-Dimensional Molecular Self-Assembly
• Kondo temperature of magnetic impurities at surfaces
• Density functional theory and DFT+U study of transition metal porphines adsorbed on Au(111) surfaces and effects of applied electric fields
• Zero-field Kondo splitting and quantum-critical transition in double quantum dots
• The Evolution of Magnetism in Iron from the Atom to the Bulk
• Neutral and charged excitations in carbon fullerenes from first-principles many-body theories
• Kondo effect and conductance of nanocontacts with magnetic impurities
• First-principles Calculation of the Single Impurity Surface Kondo Resonance
• Kondo effect of an adsorbed cobalt phthalocyanine (CoPc) molecule: the role of quantum interference
• Finite-temperature conductance signatures of quantum criticality in double quantum dots
• Microscopic Theory of the Single Impurity Surface Kondo Resonance

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