相关论文: Electron Localization Enhances Cation Diffusion in…
We have investigated the influence of Ca ions substitution on the structural and superconducting properties of (Nd1-xCax)(Ba1.6La0.4)Cu3Oz system. Magnetization, X-ray diffraction and neutron diffraction studies have been carried out on a…
Some oxygen defective metal oxides, such as cerium and bismuth oxides, have recently shown exceptional electrostrictive properties that are even superior to the best performing lead-based electrostrictors, e.g. lead-magnesium-niobates…
Electrolyte gating is widely used to induce large carrier density modulation on solid surfaces to explore various properties. Most of past works have attributed the charge modulation to electrostatic field effect. However, some recent…
This work presents the first principles calculations of the lattice thermal conductivity degradation due to point defects in thorium dioxide using an alternative solution of the Pierels-Boltzmann transport equation. We have used the…
First principles density functional theory (DFT) investigation of native interstitials and the associated self-diffusion mechanisms in {\alpha}-Cr2O3 reveals that interstitials are more mobile than vacancies of corresponding species. Cr…
Solar thermochemical water splitting enables hydrogen production by cycling metal oxides between reduced and oxidized states, typically through an oxygen vacancy mechanism. However, recent experimental work suggests that cation vacancies…
This study leverages density function theory (DFT) accompanied with Boltzmann transport equation approaches to investigate the electronic mobility as a function of inorganic substitution and functionalization in a thermally stable UiO-66…
The interfacial electronic properties of complex oxides are governed by a delicate balance between charge transfer, lattice distortions, and electronic correlations, posing a key challenge for controlled tunability in materials research.…
Controlling functionalities, such as magnetism or ferroelectricity, by means of oxygen vacancies (VO) is a key issue for the future development of transition metal oxides. Progress in this field is currently addressed through VO variations…
Interdiffusion between the yttria stabilized zirconia (YSZ) electrolyte and the gadolinia doped ceria (CGO) barrier layer is one of the major causes to the degradation of solid oxide fuel cells (SOFCs). We present in this work experimental…
Density-functional theory calculations based on conventional as well as hybrid exchange-correlation functionals have been carried out to study the properties of helium in various oxides (Al2O3, TiO2, Y2O3, YAP, YAG, YAM, MgO, CaO, BaO, SrO)…
In this study we employ Density Functional Theory (DFT) methods to investigate the surface energy barrier for electron emission (surface barrier) and thermodynamic stability of Ba and Ba-O species adsorption under conditions of high…
We investigated the out-of-plane transport properties of parent and chemically substituted BaFe$_{2}$As$_{2}$ for various types of substitution. Based on the studies of Hall coefficient and chemical-substitution effect, we have clarified…
Transport measurements of the two-dimensional electron gas (2DEG) at the LaAlO$_3$/SrTiO$_3$ interface have found a density of carriers much lower than expected from the "polar catastrophe" arguments. From a detail density-functional study,…
We electron-dope single crystal samples of SrTiO_3 by exposing them to Ar^+ irradiation and observe carrier mobility similar in its magnitude and temperature dependence to the carrier mobility in other electron-doped SrTiO3 systems. We find…
External magnetic fields reduce diffusion of carbon in BCC iron, but the physical mechanism is not understood. Using DFT calculations with magnetic moments sampled from a Heisenberg model, we calculate diffusivities of carbon in iron at…
Quantum transport phenomena in two-dimensional electron gases (2DEGs) at oxide interfaces have garnered significant interest owing to their potential in spintronic and quantum information technologies. Here, we systematically investigate…
Using a combination of density functional theory calculations and statistical mechanics, we show that a wide range of intermediate compositions of ceria - zirconia solid solutions are thermodynamically metastable with respect to phase…
The formation energies of the oxygen vacancy and titanium interstitial in rutile TiO2 were calculated by the screened exchange (sX) hybrid density functional method, which gives a band gap of 3.1 eV, close to the experimental value. The O…
LiNiO2 has high energy density but easily reacts with moisture in the atmosphere and deteriorates. We performed qualitative and quantitative evaluations of the degraded phase of LiNiO2 and the influence of the structural change on the…