Related papers: Multiscale Modeling of Peritectic Reaction Growth
The chalcogenide perovskite material BaZrS$_{3}$ is of growing interest for emerging thin-film photovoltaics. Here we show how machine-learning-driven modelling can be used to describe the material's amorphous precursor as well as…
Scale-invariant fluctuations of growing interfaces are studied for circular clusters of an off-lattice variant of the Eden model, which belongs to the (1+1)-dimensional Kardar-Parisi-Zhang (KPZ) universality class. Statistical properties of…
This paper reviews the usual techniques for producing YBCO-type single-domains and the microstructure of the as-obtained samples. The problems of seed dissolution and parasite nucleations are discussed in details. Formation of…
The homogeneity of a large YBaCuO sample fabricated by top-seeded melt-growth has been studied in details. It was particularly shown how structural imperfections and superconducting properties are distributed along the growth front. These…
The rich phase diagram of bulk Pr$_{1-x}$Ca$_{x}$MnO$_3$ resulting in a high tunability of physical properties gave rise to various studies related to fundamental research as well as prospective applications of the material. Importantly, as…
The confrontation between the superconducting fluctuations and percolation effects as the origin of the in-plane paraconductivity in cuprate superconductors was earlier addressed at a quantitative level in the case of the optimally doped…
The primary challenge of density-functional-theory exploration of alloy systems concerns the size of computational model. Small alloy models can hardly exhibit the chemical disorder properly, while large models induce difficulty in sampling…
The perovskite crystal BaTiO3 is modeled using a first-principles based effective Hamiltonian and molecular dynamics simulations are performed to estimate the pyroelectric response. The electrocaloric temperature change, \DeltaT, is…
Lead halide perovskites (MAPbX3) are known to have high refractive index and controllable bandgap, making them attractive for all-dielectric and tunable metasurfaces. Till now, perovskite metasurfaces have only been used in structural…
Perovskite solid solutions that have a chemical composition A(C$_x$D$_{1-x})$O$_3$ with transition metals C and D substitutionally occupying the B site of a perovskite lattice are attractive in various applications for their dielectric,…
Metal halide perovskites have shown extraordinary performance in solar energy conversion technologies. They have been classified as "soft semiconductors" due to their flexible corner-sharing octahedral networks and polymorphous nature.…
We have developed first-principles models, based on a general parametrization of the full potential-energy surface, to investigate the lattice-dynamical properties of perovskite oxides. We discuss the application of our method to prototypic…
A quite unusual diffuse scattering phenomenology was observed in the single-crystal X-ray diffraction pattern of cubic perovskite BMT ($\mathrm{BaMg}_{1/3}\mathrm{Ta}_{2/3}\mathrm{O}_3$). The intensity of the scattering is parametrized as a…
We grew (Hg,Re)Ba$_2$Ca$_2$Cu$_3$O$_{8+\delta}$ ((Hg,Re)1223) single crystals with good reproducibility via the single-step flux method using monoxides as raw materials. A double-sealing method using a thick-walled quartz tube and a…
We use general symmetry-based arguments to construct an effective model suitable for studying optical properties of lead-halide perovskites. To build the model, we identify an atomic-level interaction between electromagnetic fields and the…
"Realistic modeling" is a new direction of electronic structure calculations, where the main emphasis is made on the construction of some effective low-energy model entirely within a first-principle framework. Ideally, it is a model in…
Perovskite chalcogenides are gaining substantial interest as an emerging class of semiconductors for optoelectronic applications. High quality samples are of vital importance to examine their inherent physical properties. We report the…
A discussion of epitaxial growth is presented for those situations (OMVPE, CBE, ALE, MOMBE, GSMBE, etc.) when the kinetics of surface processes associated with molecular precursors may be rate limiting. Emphasis is placed on the…
Differential shrinkage in particulate quasi-brittle materials causes microcracking which reduces durability in these materials by increasing their mass transport properties. A hydro-mechanical three-dimensional periodic network approach was…
Symbolic regression identifies key physical parameters describing materials properties by uncovering correlations as nonlinear analytical expressions. However, the pool of expressions grows rapidly with complexity, compromising its…