Related papers: A physical method for investigating defect chemist…
Making use of the energetics and equations of state of defective uranium dioxide that calculated with first-principles method, we demonstrate a possibility of constraining the formation energy of point defects by measuring the transition…
We introduce a novel apparatus designed for stress-controlled rheometers to perform simultaneous rheological and electrical measurements on strongly conductive complex fluids under shear. By means of a non-toxic liquid metal at room…
We study the stability of Li-O compounds as a function of pressure, with Li ion battery applications and fundamental chemical interest in mind. Using the ab initio evolutionary algorithm, we predict stability of novel compounds LiO4, Li5O3…
Understanding and controlling the chemical states both in the bulk and at the interfaces of complex oxide thin films is essential for engineering a wide range of electronic, optical, and magnetic functionalities, which arise through…
Local conduction at domains and domains walls is investigated in BiFeO3 thin films containing mostly 71o domain walls. Measurements at room temperature reveal conduction through 71o domain walls. Conduction through domains could also be…
Discrete simulation methods are efficient tools to investigate the complex behaviors of complex fluids made of either dry granular materials or dilute suspensions. By contrast, materials made of soft and/or concentrated units (emulsions,…
Determining the oxidation states of metals assumes great importance in various applications because a variation in the oxidation number can drastically influence the material properties. As an example, this becomes evident in edible liquids…
A molecular model for carbon dioxide is assessed regarding vapor-liquid equilibrium properties. Large deviations, being above 15 %, are found for vapor pressure and saturated vapor density in the entire temperature range.
Using density-functional-theory (DFT) calculations with the HSE06 hybrid functional, we accurately evaluate the critical thickness of LaAlO3 film for the intrinsic doping in LaAlO3/SrTiO3 (LAO/STO) heterstructures. The calculated critical…
A 2D electron gas system in an oxide heterostructure serves as an important playground for novel phenomena. Here, we show that, by using fractional delta-doping to control the interface's composition in LaxSr1-xTiO3/SrTiO3 artificial oxide…
The first non-empirical computation of lattice thermal conductivity has been performed for MgO using molecular dynamics (MD), a non-empirical ionic model (the Variationally Induced Breathing (VIB) model), and Green-Kubo theory. The…
First principles electronic structure calculations based on density functional theory have been used to study the thermodynamic, structural and transport properties of solid solutions and liquid alloys of iron and oxygen at Earth's core…
Molecules dominate the cooling function of neutral metal-poor gas at high density. Observation of molecules at high redshift is thus an important tool toward understanding the physical conditions prevailing in collapsing gas. Up to now,…
The dissociative chemisorption of molecular nitrogen on clean lanthanide surfaces at ambient temperature and low pressure is explored. In-situ conductance measurements track the conversion from the lanthanide metals to the insulating…
Tungsten trioxide is a versatile material with widespread applications ranging from electrochromic and optoelectronic devices to water splitting and catalysis of chemical reactions. For technological applications, thin films of WO3 are…
The possible formation of oxides or thin oxide films (surface oxides) on late transition metal surfaces is recently being recognized as an essential ingredient when aiming to understand catalytic oxidation reactions under technologically…
A continuum model for calculating the time-dependent hydrogen pickup fractions in various Zirconium alloys under steam and pressured water oxidation has been developed in this study. Using only one fitting parameter, the effective hydrogen…
The application of modern layer-by-layer growth techniques to transition-metal oxide materials raises the possibility of creating new classes of materials with rationally designed correlated electron properties. An important step toward…
It is generally assumed that oxygen potential in a thin oxide electrolyte follows a linear distribution between electrodes. Jacobsen and Mogensen have shown, however, that this is not the case for thin zirconia membranes in solid oxide…
Two-dimensional electron gases in SrTiO3-based heterostructures provide a platform to study the real-time evolution of the macroscopic state with a variation of the carrier density, and the impact of structural properties on the emergence…