Related papers: Decomposition of formic acid
Fluids with competing short range attraction and long range repulsive interactions between the particles can exhibit a variety of microphase separated structures. We develop a lattice-gas (generalised Ising) model and analyse the phase…
This paper focuses on the development of the atomistic framework for determining the lower scale mechanical parameters of single components of a metal matrix composite for final application to a micromechanical damage model. Here, the…
Nuclear Magnetic Resonance (NMR) shielding constants of transition metals in solvated complexes are computed at the relativistic density functional theory (DFT) level. The solvent effects evaluated with subsystem-DFT approaches are compared…
The stability of possible termination structures for the (010) surface of forsterite, $ Mg_2SiO_4 $, is studied using a density functional theory (DFT) based thermodynamic approach. The DFT calculations are used to estimate the surface…
By using the arc-melting method, we successfully synthesized the compound Sc$_{0.5}$Zr$_{0.5}$Co with the space group of $Pm$-$3m$. Both the resistivity and magnetic susceptibility measurements reveal a phase transition at about 86 K. This…
Using the Density Matrix Renormalization Group, we study metallic ferromagnetism in a one-dimensional copper-oxide model which contains one oxygen p-orbital and one copper d-orbital. The parameters for the d-p model can be chosen so that it…
Using ordinary Fourier analysis, the asymptotic decay behavior of the density matrix F(r,r') is derived for the case of a metal at a finite electronic temperature. An oscillatory behavior which is damped exponentially with increasing…
It is shown for the first time, that room temperature Ultrasonic Defect Manipulation (UDM) can significantly reduce the concentration of radiation defects in high resistivity silicon. Secondary Ion Mass Spectroscopy revealed that oxygen-…
Coupled decompositions are a widely used tool for data fusion. As the volume of data increases, so does the dimensionality of matrices and tensors, highlighting the need for more efficient coupled decomposition algorithms. This paper…
A brief introduction to conventional DFT of 3D freezing is given and some recent results are reviewed. The conventional DFT, however, can not be used in the 2D case, particularly, because it can not describe the hexatic phase --…
Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion (ICF) applications. The work horse of warm dense…
We demonstrate that room temperature ferromagnetic response (RT FR) of ZnCoO films grown at low temperature by the Atomic layer Deposition (ALD) method is due to Co metal accumulations at the ZnCoO/substrate interface region. The…
Graphene is, in principle, a promising material for consideration as component (support, active site) of electrocatalytic materials, particularly with respect to reduction of oxygen, an electrode reaction of importance to low-temperature…
We calculate harmonic frequencies of the three most abundant carbonic acid conformers. For this, different model chemistries are investigated with respect to their benefits and shortcomings. Based on these results we use perturbation theory…
Density Functional Theory (DFT) is a powerful and accurate tool exploited in Nuclear Physics to investigate the ground-state and some collective properties of nuclei along the whole nuclear chart. Models based on DFT are, however, not…
We report laser cooling of fermionic K-40 atoms, with temperatures down to (15 +/- 5) microK, for an enriched sample trapped in a MOT and additionaly cooled in optical molasses. This temperature is a factor of 10 below the Doppler-cooling…
Fluorite structure ferroelectrics, especially hafnium oxide, are widely investigated for their application in non-volatile memories, sensors, actuators, RF devices and energy harvesters. Due to the metastable nature of the ferroelectric…
The deuteration of ammonia by D atoms has been investigated experimentally in the sub-monolayer regime on realistic analogues of interstellar dust grain surfaces. About 0.8 monolayer of solid NH3 was deposited on top of an oxidized graphite…
Many technologies based on cells containing alkali-metal atomic vapor benefit from the use of anti-relaxation surface coatings in order to preserve atomic spin polarization. In particular, paraffin has been used for this purpose for several…
Results on the superconductor to insulator transition in two-dimensional films are analyzed in terms of coupling of the system to a dissipative bath. Upon lowering the temperature the parameter that controls this coupling becomes relevant…