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We demonstrate the microscopic role of oxygen vacancies spatially confined within nanometer inter-spacing (about 1 nm) in BiFeO3, using resonant soft X-ray scattering techniques and soft X-ray spectroscopy measurements. Such vacancy…
The electronic structure of cerium oxide is investigated here using a combination of ab initio one-electron theory and many-body physics, with emphasis on the nature of the 4f electron shell of cerium ions. We propose to use the…
The relative importance of atomic defects and electron transfer in explaining conductivity at the crystalline LaAlO3/SrTiO3 interface has been a topic of debate. Metallic interfaces with similar electronic properties produced by amorphous…
Accelerating the oxygen reduction reaction (ORR) is a main subject of electrocatalysis research.A critical step of ORR is the formation of the hydroperoxyl functional group (OOH*) intermediate. In this study, we investigate the influence of…
First-principles calculations were performed to investigate the ferroelectric properties of barium titanate and bismuth ferrite, as well as phonon dispersion of BaTiO3, using density functional theory and density functional perturbation…
We use density functional theory (DFT) calculations to show that oxygen vacancies ($v_\mathrm{O}$) and mobility induce noncentrosymmetric polar structures in SrTi$_{1-x-y}$Fe$_{x}$Co$_{y}$O$_{3-\delta}$ ($x=y=0.125$) with $\delta = \{0.125,…
Electrolyte gating is a powerful means for tuning the carrier density and exploring the resultant modulation of novel properties on solid surfaces. However, the mechanism, especially its effect on the oxygen migration and electrostatic…
TThe effects of alloying elements on diffusion pathways and migration energies of interstitial carbon in austenite (f.c.c.) and ferrite (b.c.c.) are studied using density functional theory first-principles calculations. The binding energies…
The high solubility of oxygen in Ti, Zr and Hf makes it difficult to stabilize the protective oxide scales on their surfaces as the subsurface regions can serve as boundless sinks that continuously dissolve oxygen. Alloying elements are…
Tracer diffusion experiments and metadynamics (MtD) simulations were used to study the diffusion of Ba cations in the cubic phase of the perovskite oxide BaTiO$_3$. $^{130}$BaTiO$_3$ thin films were used as diffusion sources to introduce…
A two-dimensional small bias model has been developed for a patterned metal current collector $|$ mixed oxygen ion and electronic conductor (MIEC) $|$ patterned metal current collector electrochemical cell in a symmetric gas environment.…
The brownmillerite-type barium indate (Ba$_2$In$_2$O$_5$) is a potential electrolyte for mixed ionic-electronic conduction in solid oxide fuel cells. Revealing the defect chemistry of this material is key to understanding its ionic and…
In complex transition metal oxide heterostructures of physically dissimilar perovskite compounds, interface phenomena can lead to novel physical properties not observed in either of their constituents. This remarkable feature opens new…
Electrical conductivity (EC) is one of the important physical properties of minerals and rocks that can be used to characterize the composition and structure of the deep interior of the Earth.Theoretical studies have predicted that the…
Although strong modulation of interfacial electron concentrations by the relative acidity of surface additives has been suggested, direct observation of corresponding changes in surface conductivity, crucial for understanding the role of…
We present a strategy for increasing thermoelectric performance by invoking ferroelectric distortion in a transition-metal oxide. By using an ab initio calculation approach with the Boltzmann transport equation, a large Seebeck coefficient…
The transport properties of iron under Earth's inner core conditions are essential input for the geophysical modelling but are poorly constrained experimentally. Here we show that the thermal and electrical conductivity of iron at those…
The temperature dependence of the real and imaginary parts of magnetic susceptibility of YBa2Cu3O7-{\delta} superconducting thin films were researched at the electron irradiation with the energy of 2{\cdot}10<4> eV in the magnetic field of…
In the quest of finding novel and efficient batteries, a great interest has raised in K-based honeycomb layer oxide materials both for their fundamental properties and potential applications. A key issue in the realization of efficient…
The observation of metallic interface between band insulators LaAlO$_3$ and SrTiO$_3$ has led to massive efforts to understand the origin of the phenomenon as well as to search for other systems hosting such two dimensional electron gases…