Search
Now showing items 1-4 of 4
Reactivity of Bioinspired Magnesium-Organic Networks under CO2 and O-2 Exposure
(American Chemical Society, 2019-06-30)
Photosynthesis is the model system for energy conversion. It uses CO2 as a starting reactant to convert solar energy into chemical energy, i.e., organic molecules or biomass. The first and rate-determining step of this ...
Validity of perturbative methods to treat the spin-orbit interaction: application to magnetocrystalline anisotropy
(IOP Publishing, 2019-07-29)
A second-order perturbation (2PT) approach to the spin-orbit interaction (SOI) is implemented within a density-functional theory framework. Its performance is examined by applying it to the calculation of the magnetocrystalline ...
Large effect of metal substrate on magnetic anisotropy of Co on hexagonal boron nitride
(IOP Publishing, 2019-07-29)
We combine x-ray absorption spectroscopy (XAS), x-raymagnetic circular dichroism (XMCD) and x-ray magnetic linear dichroism (XMLD) data with first principles density functional theory (DFT) calculations and amultiorbital ...
Surface state tunable energy and mass renormalization from homothetic quantum dot arrays
(Royal Society of Chemistry, 2019-12-28)
Quantum dot arrays in the form of molecular nanoporous networks are renowned for modifying the electronic surface properties through quantum confinement. Here we show that, compared to the pristine surface state, the band ...