Publications: Modelling and Simulation

Scientific publications of the research group on modelling and simulation

03

Sep 2018

Multifunctional nanostructured Co-doped ZnO: Co spatial distribution and correlated magnetic properties

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In this report we present a systematic structural and magnetic analysis of Co-doped ZnO nanoparticles prepared via a microwave-assisted hydrothermal route. The structural data confirm the incorporation of Co ions into the wurtzite ZnO lattice and a Co concentration mainly near/at the surface of the nanoparticles. This Co spatial distribution is set to passivate the surface of the ZnO nanoparticles, inhibiting the nanoparticle growth and suppressing the observation of a ferromagnetic phase. Based on experimental and theoretical results we propose a kinetic-thermodynamic model for the processes of nucleation and growth of the Co-doped ZnO nanoparticles, and attribute the observed ferromagnetic order to a ferromagnetism associated with specific defects and adsorbed elements at the surface of the nanoparticle. Our findings give valuable contribution to the understanding of both the doping process at the nanoscale and the nature of the magnetic properties of the Co-doped ZnO system.

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16

Jul 2018

Linear response time-dependent density functional theory of the Hubbard dimer

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The asymmetric Hubbard dimer is used to study the density-dependence of the exact frequencydependent kernel of linear-response time-dependent density functional theory. The exact form of the kernel is given, and the limitations of the adiabatic approximation utilizing the exact ground-state functional are shown. The oscillator strength sum rule is proven for lattice Hamiltonians, and relative oscillator strengths are defined appropriately. The method of Casida for extracting oscillator strengths from a frequencydependent kernel is demonstrated to yield the exact result with this kernel. An unambiguous way of labelling the nature of excitations is given. The fluctuation-dissipation theorem is proven for the groundstate exchange-correlation energy. The distinction between weak and strong correlation is shown to depend on the ratio of interaction to asymmetry. A simple interpolation between carefully defined weak-correlation and strong-correlation regimes yields a density-functional approximation for the kernel that gives accurate transition frequencies for both the single and double excitations, including charge-transfer excitations.

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13

Jun 2018

Effects of acceptor doping on a metalorganic switch: DFT vs. model analysis

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We propose a molecular switch based on copper dioxolene molecules with valence tautomeric properties. We study the system using density functional theory and a model Hamiltonian that can properly account for electronic correlations in these complex molecular systems. We compute the transport properties of the junction with a Cu–dioxolene unit sandwiched between gold electrodes and analyze its dependence on the valence tautomeric state of the molecule. We also study the effects of doping with ICl2 acceptor molecules on the magnetic and electronic features of the device. We find that in the absence of dopants, the Cu–dioxolene unit is weakly charged in a S = 1/2 spin state. However, the acceptors increase the charge state of the molecule and make possible a transition between the high-spin (S = 1) triplet and the low-spin (S = 0) singlet. The IVdependence shows a manifestation of spin filtering and a voltage-induced multistable behavior that can have several applications in nanoscale electronic devices.

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