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Predictions of relative stabilities of (competing) molecular crystals are of great technological relevance, most notably for the pharmaceutical industry. However, they present a long-standing challenge for modeling, as often minuscule free…
In titration experiments with NaOH we have determined the full phase diagram of charged colloidal spheres in dependence on the particle density n, the particle effective charge Zeff and the concentration of screening electrolyte c using…
In this paper I propose a new model for representing the formation energies of multicomponent crystalline alloys as a function of atom types. In the cases when displacements of atoms from their equilibrium positions are not large, the…
The cobaltates have demonstrated a wide variety complex behavior. The Na rich region of the phase diagram displays various degrees of anomalous behavior, such as Curie-Weiss behavior near a band insulator\cite{Foo:2004}, charge…
A simple model of the molecular crystal of $N$ atoms as a statistical mixture in real space of $NX$ atoms in excited and $N(1-X)$ atoms in well localized ground state is considered. The phase coherence of the atomic wave functions is…
The 0.5(BiGdxFe1-xO3)-0.5(PbZrO3) composite was synthesized using a high temperature solid-state reaction technique. Preliminary X-ray structural analysis confirms the formation of the composite. The dielectric constant and loss tangent…
We present resistivity, magnetization and specific heat measurements on flux grown single crystals of NiBi3. We find typical behavior of a type-II superconductor, with, however, a sizable magnetic signal in the superconducting phase. There…
Electronic states in boron-nitride and boron-carbon-nitride nanoribbons with zigzag edges are studied using the extended Hubbard model with nearest neighbor Coulomb interactions. The charge and spin polarized states are considered, and the…
The electronic properties of interfaces between two different solids can differ strikingly from those of the constituent materials. For instance, metallic conductivity, and even superconductivity, have been recently discovered at interfaces…
The use of oxide glasses is pervasive throughout everyday amenities and commodities. Such glasses are typically electrical insulators, and endowing them with electrical conductivity without changing their salutary mechanical properties,…
A method is presented that allows to combine the effective potential between two nano crystals, the potential of mean force (PMF), as obtained from all-atomistic Molecular Dynamics simulations with perturbation theory. In this way, a…
We report successful growth of magnetic topological insulator (MTI) MnBi2Te4. The heating schedule basically deals with growth of the crystal from melt at 900C and very slow cooling (1C/hr) to around 600C with 24 hours hold time, followed…
Over the past decade, a combination of crystal structure prediction techniques and experimental synthetic work has thoroughly explored the phase diagrams of binary hydrides under pressure. The fruitfulness of this dual approach is…
We study coherent enhancement of Coulomb excitation of high energy particles in crystals. We develop multiple scattering theory description of coherent excitation which consistently incorporates both the specific resonant properties of…
The copper-oxide based high temperature superconductors have complex phase diagrams with multiple ordered phases. It even appears that the highest superconducting transition temperatures for certain cuprates are found in samples which…
Transition metal dihalides (MX$_2$, M= transition metal, X= halide) have attracted much attention recently due to their intriguing low-dimensional magnetic properties. Particular focus has been placed in this family in the context of…
Relaxor behavior and lattice dynamics have been studied for a single crystal of K$_{1-x}$Li$_x$TaO$_3$ $(x=0.05)$, where a small amount of a Ca impurity ($\sim 15$~ppm) was incorporated. The dielectric measurements revealed Debye-like…
It is shown that in crystal lattices with a basis the cooperative behavior of a certain type of atoms performing optical long-wavelength vibrations in a double-well potential of the field of the matrix lattice may lead to the formation of a…
A thermodynamic optimization of the LiF-YF3 binary phase diagram was performed by fitting the Gibbs energy functions to experimental data that were taken from the literature, as well as from own thermoanalytic measurements (DTA and DSC) on…
Phase change materials can be reversibly switched between amorphous and crystalline states and often show strong contrast in the optical and electrical properties of these two phases. They are now in widespread use for optical data storage,…