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Impressive advances in the field of molecular spintronics allow one to study electron transport through individual magnetic molecules embedded between metallic leads in the purely quantum regime of single electron tunneling. Besides fundamental interest, this experimental setup, in which a single molecule is manipulated by electronic means, provides the elementary units of possible forthcoming technological applications, ranging from spin valves to transistors and qubits for quantum information processing. Theoretically, while for weakly correlated molecular junctions established first-principles techniques do enable the system-specific description of transport phenomena, methods of similar power and flexibility are still lacking for junctions involving strongly correlated molecular nanomagnets. Here we propose an efficient scheme based on the ab initio construction of material-specific Hubbard models and on the master-equation formalism. We apply this approach to a representative case, the Ni$_2$ molecular spin dimer, in the regime of weak molecule-electrode coupling, the one relevant for quantum-information applications. Our approach allows us to study in a realistic setting many-body effects such as current suppression and negative differential conductance. We think that this method has the potential for becoming a very useful tool for describing transport phenomena in strongly correlated molecules.
We present a flexible and effective ab-initio scheme to build many-body models for molecular nanomagnets, and to calculate magnetic exchange couplings and zero-field splittings. It is based on using localized Foster-Boys orbitals as one-electron basi
A first-principles approach based on Density Functional Theory and Non-Equilibrium Greens functions is used to study the molecular transport system consisting of benzenedithiolate connected with monoatomic gold and platinum electrodes. Using symmetry
Standard forms of density-functional theory (DFT) have good predictive power for many materials, but are not yet fully satisfactory for solid, liquid and cluster forms of water. We use a many-body separation of the total energy into its 1-body, 2-bod
We give a brief summary of the current status of the electron many-body problem in graphene. We claim that graphene has intrinsic dielectric properties which should dress the interactions among the quasiparticles, and may explain why the observation
To describe the interaction of molecular vibrations with electrons at a quantum dot contacted to metallic leads, we extend an analytical approach that we previously developed for the many-polaron problem. Our scheme is based on an incomplete variatio