Related papers: Optimizing the Ullmann coupling reaction efficienc…
The application of topology, a branch of mathematics, to the study of electronic states in crystalline materials has had a revolutionary impact on the field of condensed matter physics. For example, the development of topological band…
Exploring new topological phenomena and functionalities induced by strong electron correlation has been a central issue in modern condensed-matter physics. One example is a topological insulator (TI) state and its functionality driven by…
In a quest of enriching the area of d0 magnetism in oxide materials, we have undertaken to study Mg-doped TiO2 compounds. The Ti1-xMgxO2 (x=0, 0.02, 0.04 and 0.06) nanoparticles were prepared by solid-state reaction route. The X-ray…
Copper-based catalysts play a crucial role in industrial oxidation reactions. Although many theoretical studies consider copper to be metallic, it is well established that copper readily oxides at ambient conditions, forming a passivating…
Electron conduction through bare metal oxide nanocrystal (NC) films is hindered by surface depletion regions resulting from the presence of surface states. We control the radial dopant distribution in tin-doped indium oxide (ITO) NCs as a…
A system of N two-level atoms cooperatively interacting with a photonic field can be described as a single giant atom coupled to the field with interaction strength ~N^0.5. This enhancement, known as Dicke cooperativity in quantum optics,…
We present results of experiments to reproduce the bottom-up formation of covalently bonded molecular nanostructures from single molecular building blocks, previously demonstrated on various coinage metal surfaces, on a technologically more…
Polar perovskite oxide surfaces are subject to structural reconstruction as a possible stabilisation mechanisms, which changes the surface structure and hence the surface chemistry. To investigate this effect, we study the oxygen evolution…
The article reviews recent progress in the theoretical understanding of near-field surface electromagnetic phenomena in pristine and atomically doped carbon nanotubes. The phenomena involving strong coupling effects are outlined. They are…
We present an embedding technique for metallic systems that makes it possible to model energy dissipation into substrate phonons during surface chemical reactions from first principles. The separation of chemical and elastic contributions…
Reducible oxides are widely used catalyst supports that can increase oxidation reaction rates by transferring their lattice oxygen at the metal-support interface. The interfacial oxidation process is typically described in terms of a…
Because it is easily switched from insulator to metal either via chemical doping or electrical gating, silicon is at the core of modern information technology and remains a candidate platform for quantum computing. The metal-to-insulator…
Interfaces between materials with different electronic ground states have become powerful platforms for creating and controlling novel quantum states of matter, in which inversion symmetry breaking and other effects at the interface may…
We have performed first principles density functional theory calculations on TiC alloyed on the Ti sublattice with 3d transition metals ranging from Sc to Zn. The theory is accompanied with experimental investigations, both as regards…
Boron-doped graphene was reported to be the best non-metal doped graphene electrocatalyst for the oxygen reduction reaction (ORR) working at an onset potential of 0.035 V [JACS 136 (2014) 4394]. In the present DFT study, intermediates and…
The growth of high-quality superconducting thin film on silicon substrates is essential for quantum computing, and low signal interconnects with industrial compatibility. Recently, the growth of $\alpha$-Ta (alpha-phase tantalum) thin films…
Sapphire is a commonly used substrate for wide-bandgap III-nitride photonic materials. However, its relatively high refractive index results in low transmission efficiency in grating couplers. Here, we propose and demonstrate that the…
The design of uranium-based thermoelectric materials presents a novel and intriguing strategy for directly converting nuclear heat into electrical power. Using high-level first-principles approach combined with accurate solution of…
The ring opening polymerization of cyclic butylene terephthalate into poly (butylene terephthalate) (pCBT) in the presence of reduced graphene oxide (RGO) is an effective method for the preparation of polymer nanocomposites. The inclusion…
Alkaline-earth(-like) ultracold atoms, trapped in optical lattices and in the presence of an external gauge field, can stabilise Mott insulating phases characterised by density and magnetic order. We show that this property can be used to…