Related papers: Structural properties of various sodium thiogerman…
We present an approach to approximating static properties of glasses without experimental inputs rooted in the first-principles random structure sampling. In our approach, the glassy system is represented by a collection (composite) of…
In this study, I have investigated the magnetic and critical properties of manganese pyrochlore fluoride NaSrMn$_{2}$F$_{7}$, which exhibits a glass transition at T$_\text{f}$$=$2.5 (K) due to charge disorder. A DFT+$U$+SOC framework is…
We use density functional theory (DFT) to investigate the electronic structure and chemical properties of gold nanoparticles. Different structural families of clusters are compared. For up to 60 atoms we optimize structures using DFT-based…
We investigate the physical properties and electronic structure of BaFe2-{\delta}Se3 crystals, which were grown out of tellurium flux. The crystal structure of the compound, an iron-deficient derivative of the ThCr2Si2-type, is built upon…
We study by means of Monte Carlo simulations the off equilibrium properties of a model glass, the Frustrated Ising Lattice Gas (FILG) in three dimensions. We have computed typical two times quantities, like density-density autocorrelations…
The shape of metal nanoparticles embedded in dielectric matrices influences the optical properties of the composite material. Swift heavy ion irradiation can induce a controllable shape transformation in gold and other metals embedded in…
DNA oligomers with properly designed sequences self-assemble into well defined constructs. Here, we exploit this methodology to produce bulk quantities of tetravalent DNA nanostars (each one composed by 196 nucleotides) and to explore the…
We compare vibrational dynamics in two structurally distinct, simple monatomic model glasses simulated by molecular dynamics: the Lennard-Jones glass with an fcc-related structure and a glass with predominantly icosahedral short-range…
We present the relaxation dynamics of glass-forming glycerol mixed with 1.1 nm sized polyhedral oligomeric silsesquioxane (POSS) molecules using dielectric spectroscopy (DS) and two different neutron scattering (NS) techniques. Both, the…
Structural changes in a glass due to deformation are subtle and difficult to quantify using conventional imaging and diffraction techniques. Additionally, transmission electron microscopy (TEM) sample preparation using energetic ions often…
The existence of nanoscale ductility during the fracture of silicate glasses remains controversial. Here, based on molecular dynamics simulations coupled with topological constraint theory, we show that nano-ductility arises from the…
We have performed a study of the magnetic, magnetoelastic, and corrosion resistance properties of seven different composition magnetoelastic-resonant platforms. For some applications, such as structural health monitoring, these materials…
Biotite crystals are phyllosilicate trioctahedral micas with the general chemical formula K(Mg,Fe)3AlSi3O10(OH)2 that form a solid-solution series with iron-poor phlogopite and iron-rich annite endmembers. With a wide band gap energy and a…
The size-dependent electronic, structural, magnetic and vibrational properties of small pure cop- per and silver clusters and their alloys with one and two palladium atoms are studied by using full-potential all-electron density functional…
The thermal and dielectric anomalies of window-type glasses at low temperatures ($T<$ 1 K) are rather successfully explained by the two-level systems (2LS) standard tunneling model (STM). However, the magnetic effects discovered in the…
Ab initio molecular dynamics simulation is used to study the structure and electronic properties of the liquid Ga-Se system at the three compositions Ga$_2$Se, GaSe and Ga$_2$Se$_3$, and of the GaSe and Ga$_2$Se$_3$ crystals. The calculated…
By using tight binding molecular dynamics simulations, we discuss the possibilities to form (Na$_{19}$)$_2$ and (Na$_{20}$)$_2$ cluster dimers in sodium cluster collisions. In the case of Na$_{19}$ + Na$_{19}$, we show that the formation of…
Lithium thiophosphates (LPS) with the composition (Li$_2$S)$_x$(P$_2$S$_5$)$_{1-x}$ are among the most promising prospective electrolyte materials for solid-state batteries (SSBs), owing to their superionic conductivity at room temperature…
We demonstrate that a sodium dimer, Na$_{2}$($1^3\Sigma_{u}^+$), residing on the surface of a helium nanodroplet, can be set into rotation by a nonresonant 1.0 ps infrared laser pulse. The time-dependent degree of alignment measured,…
The short-range structure of an iron doped soda-lime glass was investigated by infrared emissivity spectroscopy from room temperature up to the melt. Quantitative information on the distribution of the Q^n tetrahedral units was obtained by…