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We have tested the concept of image charge screening as a new approach to enhance magnetic ordering temperatures and superexchange interactions in ultra thin films. Using a 3 monolayer NiO(100) film grown on Ag(100) and an identically thin film on MgO(100) as model systems, we observed that the Neel temperature of the NiO film on the highly polarizable metal substrate is 390 K while that of the film on the poorly polarizable insulator substrate is below 40 K. This demonstrates that screening by highly polarizable media may point to a practical way towards designing strongly correlated oxide nanostructures with greatly improved magnetic properties.
Frustrated magnets are one class of fascinating materials that host many intriguing phases such as spin ice, spin liquid and complex long-range magnetic orderings at low temperatures. In this work we use first-principles calculations to find that in
Trirutile-type LiFe$_2$F$_6$ is a charge-ordered material with Fe$^{2+}$/Fe$^{3+}$ configuration. Here its physical properties, including magnetism, electronic structure, phase transition, and charge ordering, are studied theoretically. On one hand,
We present a novel ab initio non-equilibrium approach to calculate the current across a molecular junction. The method rests on a wave function based full ab initio description of the central region of the junction combined with a tight binding appro
Compositionally tunable vanadium oxyhydrides Sr2VO4-xHx (x = 0 - 1) without considerable anion vacancy were synthesized by high-pressure solid state reaction. The crystal structures and their properties were characterized by powder neutron diffractio
We report the magnetic structure of room-temperature-stable, monoclinic Mn$_3$As$_2$ at 3 K and 250 K using neutron powder diffraction measurements. From magnetometry data, the Curie temperature of Mn$_3$As$_2$ was confirmed to be around 270 K. Calor