Evolution of the structure of MSnO (M = Ba, Sr) perovskites during hydrothermal synthesis and their photocatalytic activity.

The synthesis of barium and strontium stannates in the process of decomposition of hydrothermally obtained precursors has been investigated. It was found that endothermic weight loss during the synthesis of barium stannate occurs in two stages, whereas during the synthesis of strontium stannate it occurs in one stage. From the summary of the results of thermogravimetric analysis, X-ray diffraction, and Mössbauer spectroscopy, the composition and local structure of X-ray amorphous phases are proposed.

Development of a ReaxFF potential for Au-Pd.

The bimetallic alloys often outperform their single-component counterparts due to synergistic effects. Being widely known, the Au-Pd alloy is a promising candidate for the novel heterogeneous nanocatalysts. Rational design of such systems requires theoretical simulations under ambient conditions.

The CdTiO/BaTiO superlattice interface from first principles.

The oxide interface has been studied extensively in the past decades and exhibits different physical properties from the constituent bulks. Using first-principles electronic structure calculations, we investigated the interface of CdTiO/BaTiO (CTO/BTO) superlattice with ferroelectric BaTiO. In this case, the conduction bands of CdTiO are composed of Cd-5s orbitals with low electron effective mass and nondegenerate dispersion, and thus expected to have high mobility.

Predicting the structural, electronic and magnetic properties of few atomic-layer polar perovskite.

Density functional theory (DFT) calculations are performed to predict the structural, electronic and magnetic properties of electrically neutral or charged few-atomic-layer (AL) oxides based on polar perovskite KTaO3. Their properties vary greatly with the number of ALs (nAL) and the stoichiometric ratio. In the few-AL limit (nAL ≤ 14), the even AL (EL) systems with the chemical formula (KTaO3)n are semiconductors, while the odd AL (OL) systems with the formula Kn+1TanO3n+1 or KnTan+1O3n+2 are half-metal except for the unique KTa2O5 case which is a semiconductor due to the large Peierls distortions.

Effect of pressure on the order-disorder phase transitions of B cations in AB'B''O perovskites.

Perovskite-like oxides AB'B''O may experience different degrees of ordering of the B cations that can be varied by suitable synthesis conditions or post-synthesis treatment. In this work the earlier proposed statistical model of order-disorder phase transitions of B cations is extended to account for the effect of pressure. Depending on the composition, pressure is found to either increase or decrease the order-disorder phase transition temperature.