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Quantum confinement has made it possible to detect and manipulate single-electron charge and spin states. The recent focus on two-dimensional (2D) materials has attracted significant interests on possible applications to quantum devices,…
Inelastic tunneling through magnetically anisotropic molecules is studied theoretically in the presence of a strong magnetic field. Since the molecular orientation is not well controlled in tunneling experiments, we consider arbitrary…
We explore theoretically the spin transport in nanostructures consisting of a gold quantum dot bridging nonmagnetic electrodes and two Mn12-Ph single molecule magnets (SMMs) that are thiol-bonded to the dot but are not in direct contact…
Coherent spin-dependent electronic transport is investigated in a molecular junction made of polymeric chain attached to ferromagnetic electrodes (Ni and Co, respectively). Molecular system is described by a simple Huckel model, while the…
We study electronic transport through a magnetic molecule with an intrinsic spin $S$ coupled to two magnetic electrodes, in the incoherent regime. The molecule is modeled as a single resonant level with large Coulomb repulsion (no double…
Transistors, regardless of their size, rely on electrical gates to control the conductance between source and drain contacts. In atomic-scale transistors, this conductance is exquisitely sensitive to single electrons hopping via individual…
The conductance through a molecular device including electron-electron and electron-phonon interactions is calculated using the Numerical Renormalization Group method. At low temperatures and weak electron-phonon coupling the properties of…
The anchoring of the molecule to an electrode is known to be a key factor in single-molecule spintronics experiments. Likewise, a relaxation down to the most stable geometry is a critical step in theoretical simulations of transport through…
Electrical control of spins at the nanoscale offers significant architectural advantages in spintronics, because electric fields can be confined over shorter length scales than magnetic fields. Thus, recent demonstrations of electric-field…
Electronic transport through a single-molecule magnet Mn$_{12}$ in a two-terminal set up is calculated using the non-equilibrium Green's function method in conjunction with density-functional theory. A single-molecule magnet Mn$_{12}$ is…
Single molecule magnets and single spin centers can be individually addressed when coupled to contacts forming an electrical junction. In order to control and engineer the magnetism of quantum devices, it is necessary to quantify how the…
The ability to control the conductance of single molecules will have a major impact in nanoscale electronics. Azobenzene, a molecule that changes conformation as a result of a trans/cis transition when exposed to radiation, could form the…
Precise control of spin states and spin-spin interactions in atomic-scale magnetic structures is crucial for spin-based quantum technologies. A promising architecture is molecular spin systems, which offer chemical tunability and…
The effect of a magnetic field on the equilibrium spectral and transport properties of a single-molecule junction is studied using the numerical renormalization group method. The molecule is described by the Anderson-Holstein model in which…
Angular momentum transport is one of the cornerstones of spintronics. Spin angular momentum is not only transported by mobile charge carriers, but also by the quantized excitations of the magnetic lattice in magnetically ordered systems. In…
The reversible control of a single spin of an atom or a molecule is of great interest in Kondo physics and a potential application in spin based electronics.Here we demonstrate that the Kondo resonance of manganese phthalocyanine molecules…
In contrast to silicon-based transistors, single molecule junctions can be gated by simple mechanical means. Specifically, charge can be transferred between the junction's electrodes and its molecular bridge when the interelectrode distance…
By means of electronic transport, we study the transverse magnetic anisotropy of an individual Fe$_4$ single-molecule magnet (SMM) embedded in a three-terminal junction. In particular, we determine in situ the transverse anisotropy of the…
We consider tunneling transport through a Mn$_{12}$ molecular magnet using spin density functional theory. A tractable methodology for constructing many-body wavefunctions from Kohn-Sham orbitals allows for the determination of…
Using a first principles approach, we study the electron transport properties of a new class of molecular wires containing fluorenone units, whose features open up new possibilities for controlling transport through a single molecule. We…