Classical modeling of structural phenomena occurring in InP crystal, for example plastic deformation caused by contact force, requires an interatomic interaction potential that correctly describes not only the elastic properties of indium phosphide but also the pressure-induced reversible phase transition B3↔B1. In this article, a new parametrization of the analytical bond-order potential has been developed for InP. The potential reproduces fundamental physical properties (lattice parameters, cohesive energy, stiffness coefficients) of the B3 and B1 phases in good agreement with first-principles calculations. The proposed interaction model describes the reversibility of the pressure-induced B3↔B1 phase transition as well as the formation of native point defects in the B3 phase.

The present paper pertains to mechanical properties and structure of nanocrystalline multiferroic BeFiO₃(BFO) thin films, grown by atomic layer deposition (ALD) on the Si/SiO₂/Pt substrate. The usage of sharp-tip-nanoindentation and multiple techniques of structure examination, namely, grazing incidence X-ray diffraction, X-ray photoelectron spectroscopy, scanning electron microscopy, and energy dispersive X-ray spectrometry, enabled us to detect changes in elastic properties(95 GPa≤E≤118 GPa)and hardness(4.50 GPa≤H≤7.96 GPa)of BFO after stages of annealing and observe their relation to the material’s structural evolution. Our experiments point towards an increase in structural homogeneity of the samples annealed for a longer time. To our best knowledge, the present report constitutes the first disclosure of nanoindentation mechanical characteristics of ALD-fabricated BeFiO₃, providing a new insight into the phenomena that accompany structure formation and development of nanocrystalline multiferroics. We believe that our systematic characterization of the BFO layers carried out at consecutive stages of their deposition provides pertinent information which is needed to control and optimize its ALD fabrication.

Investigated the structural, electronic, and magnetic properties of copper pyrophosphate dihydrate (CuPPD) by the first-principle calculations based on the density functional theory (DFT). Simulations were performed with the generalized gradient approximation (GGA) of the exchange-correlation functional (E_xc) supplemented by an on-site Coulomb self-interaction (U–Hubbard term). It was confirmed that the GGA method did not provide a satisfactory result in predicting the electronic energy band gap width (E_g) of the CuPPD crystals. Simultaneously, we measured the E_g of CuPPD nanocrystal placed inside mesoporous silica using the ultraviolet–visible spectroscopy (UV–VIS) technique. The proposed Hubbard correction for Cu-3d and O-2p states at U = 4.64 eV reproduces the experimental value of E_g = 2.34 eV. The electronic properties presented in this study and the results of UV–VIS investigations likely identify the semiconductor character of CuPPD crystal, which raises the prospect of using it as a component determining functional properties of nanomaterials, including quantum dots.

The synthesis routes are presented for the preparation of nanocomposites composed of nanocrystals placed inside SBA-15 silica pores. The procedures assume treating the silica channels as nanoreactors, where nanocrystals are created as a result of thermal decomposition of internal functional units. Its sizes and chemical composition can be modified by the change of functional group types and density inside silica channels. The procedure is demonstrated by the example of copper pyrophosphate quantum dots and silver oxide nanoparticles inside silica mezochannels. The method can be easily adopted to other types of nanocrystals that can be synthesized inside silica nanoreactors.