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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 spin-dependent matrix elements for use in transport calculations. The tunneling conductance at finite bias is characterized by peaks representing transitions between spin multiplets, separated by an energy on the order of the magnetic anisotropy. The energy splitting of the spin multiplets and the spatial part of their many-body wave functions, describing the orbital degrees of freedom of the excess charge, strongly affect the electronic transport, and can lead to negative differential conductance.
We present a theory of the low-energy excitations of a ferromagnetic metal nanoparticle. In addition to the particle-hole excitations, which occur in a paramagnetic metal nanoparticle, we predict a branch of excitations involving the magnetization-or
Transport through an Anderson junction (two macroscopic electrodes coupled to an Anderson impurity) is dominated by a Kondo peak in the spectral function at zero temperature. The exact single-particle Kohn-Sham potential of density functional theory
Temperature is a fundamental parameter in the study of physical phenomena. At the nanoscale, local temperature differences can be harnessed to design novel thermal nanoelectronic devices or test quantum thermodynamical concepts. Determining temperatu
We study the electronic structure and magnetism of 25% Mn substituted cubic Zirconia (ZrO2) with several homogeneous and heterogeneous doping profiles using density-functional theory calculations. We find that all doping profiles show half-metallic f
Single dopants in semiconductor nanostructures have been studied in great details recently as they are good candidates for quantum bits, provided they are coupled to a detector. Here we report coupling of a single As donor atom to a single-electron t