Related papers: Operando probing of nanocracking in CuO-derived Cu…
Eu2-xCexRuSr2Cu2O10-d (Ru-2122) is the first Cu-O based system in which superconductivity (SC) in the CuO2 planes and weak-ferromagnetism (W-FM) in the Ru sub-lattice coexists. The hole doping in the CuO2 planes, is controlled by…
The selective etching of carbon nanotubes has been widely explored as a post-synthetic route for enriching semiconducting species. As nanoelectronic applications increasingly demand pure semiconducting nanotubes for use in field-effect…
Linking electrode microstructure to electrochemical performance is essential for optimizing Li-ion batteries. However, this requires mechanistic 4D observations at ultimate spatio-temporal scales, which remains elusive. Here we demonstrate…
The locally self-consistent real space multiple scattering technique has been applied to calculate the electronic structure and chemical binding for the c(2x2)O/Cu(001) system, as a function of $d_{O-Cu1}$ -- the height of oxygen above the…
We describe a first-principles statistical mechanics approach enabling us to simulate the steady-state situation of heterogeneous catalysis. In a first step density-functional theory together with transition-state theory is employed to…
A critical review of previous investigations of the superconductivity with enhanced Tc ~ 95K found in Sr2CuO4-v shows that new physics occurs in a highly overdoped region of the cuprate phase diagram. Moreover, evidence is adduced from the…
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…
Event spectra of the neutrino-$^{16}$O charged-current reactions in Super-Kamiokande are evaluated for a future supernova neutrino burst. Since these channels are expected to be useful for diagnosing a neutrino spectrum with high average…
A long-standing puzzle for methanol electrooxidation is how to achieve a CO-free pathway and accurately understand the origin of electrocatalytic selectivity. Herein, we unequivocally demonstrate that the Bi-modified Pt/C follows a CO-free…
In this report, the preparation of Fe-carbon nitride (CN)-based electrocatalysts (ECs) with a 'core-shell' morphology for the oxygen reduction reaction (ORR) is described. The ECs consist of spherical XC-72R carbon nanoparticles, the…
Kinetic Monte-Carlo simulation is applied to study the partial oxidation of methane over a nickel catalyst. Based on the Langmuir-Hinshelwood mechanism, the kinetic behavior of this reaction is analyzed and the results are compared with…
Despite a clear demonstration of bistability in spin-crossover (SCO) materials, the absence of long-range magnetic order and poor electrical conductivity limit their prospect in spintronic and nanoelectronic applications. Intending to…
A structural phase transformation in the CuO_2 planes of YBa_2Cu_3O_x has been observed at the onset of the overdoped regime, x=6.95. We have measured as a function of x the dimpling in the CuO_2 planes by EXAFS, and the O2,3 in-phase…
By Cu NMR we studied the spin and charge structure in Nd_{2-x}Ce_{x}CuO_{4-delta}. For x=0.15, starting from a superconducting sample, the low temperature magnetic order in the sample reoxygenated under 1 bar oxygen at 900^0 C, reveals a…
Recent experimental study on Bi$_2$Sr$_2$CaCu$_2$O$_{8+x}$ superconductors has revealed an unexpected quantum phase transition from superconducting state to insulatinglike state under pressure [Zhou et al., Nat. Phys. 18, 406 (2022)]. To…
A kinetic Monte Carlo approach is applied to study physical mechanisms responsible for the breakup of nanowires with the diamond cubic crystal structure into a chain of nanoparticles discovered in preceding experiments on Silicon nanowires.…
In this paper I give a detailed account of an ab initio methodology for describing strong electronic correlations in nanoscale devices hosting transition metal atoms with open $d$- or $f$-shells. The method combines Kohn-Sham Density…
The flurry of theoretical and experimental studies following the report of room-temperature superconductivity at ambient pressure in Cu-substituted lead apatite Cu$_x$Pb$_{10-x}$(PO$_4$)$_6$O (`LK99') have explored whether and how this…
Nanostructured metal oxides, such as Cu2O, CeO2, {\alpha}-Fe2O3, and TiO2 can efficiently mediate photocatalysis for solar-to-chemical energy conversion and pollution remediation. In this contribution, we report a novel approach, dielectric…
Key technologies in energy conversion and storage, sensing and chemical synthesis rely on a detailed knowledge about charge transfer processes at electrified solid-liquid interfaces. However, these interfaces continuously evolve as a…