相关论文: Hydrogen diffusion in the proton conductor Gd-dope…
We investigate the electronic, magnetic and orbital properties of La0.5Ca0.5MnO3 perovskite by means of an ab initio electronic structure calculation within the Hartree-Fock approximation. Using the experimental crystal structure reported…
To design and discover new materials for next-generation energy materials such as solid-oxide fuel cells (SOFCs), a fundamental understanding of their ionic properties and behaviors is essential. The potential applicability of a material…
It has been demonstrated in previous experimental and computational work that doping CeO2 with transition metals is an effective way of tuning its properties. However, each previous study on CeO2 doping has been limited to a single or a few…
We study the effects of charged impurity scattering on the electronic transport properties of <110>-oriented Si nanowires in a gate-all-around geometry, where the impurity potential is screened by the gate, gate oxide and conduction band…
Nb3O2(OH) has emerged as a highly attractive photocatalyst based on its chemical stability, energetic band positions, and large active lattice sites. Compared to other various photocatalytic semiconductors, it can be synthesized easily.…
Porous electrodes are fast emerging as essential components for next generation supercapacitors. Using porous structures of Co3O4, Mn3O4, alpha Fe2O3, and carbon, their advantages over the solid counterpart is unequivocally established. The…
Measurements of the low-frequency (f<= 100 kHz) permittivity at T<= 160 K and dc resistivity (T<= 430 K) are reported for La(1-x)Ca(x)MnO(3) (0<= x<= 0.15). Static dielectric constants are determined from the low-T limiting behavior of the…
Inverse bicontinuous cubic phases are ubiquitous in lipid-water mixtures and consist of a lipid bilayer forming a cubic minimal surface, thereby dividing space into two cubic networks of water channels. For small hydrocarbon chain lengths,…
The light elemental solutes B, C, N, and O can penetrate the surface of Mg alloys and diffuse during heat treatment or high temperature application, forming undesirable compounds. We investigate the diffusion of these solutes by determining…
We fabricated high-mobility {\delta}-doped structures in SrTiO3 thin films in order to investigate the low temperature electronic transport properties of confined carriers in this system. An enhancement of the electron mobility above the…
Evolutionary searches were employed to predict the most stable structures of perovskites with helium atoms on their A-sites up to pressures of 10 GPa. The thermodynamics associated with helium intercalation into [CaZr]F6, structure that…
Hydrogen diffusion and trapping in ferritic steels containing (Ti,Cr)C particles was investigated using electrochemical permeation (EP) and thermal desorption spectroscopy (TDS). The trapping parameters for the test materials were evaluated…
Structural defects in materials such as vacancies, grain boundaries, and dislocations may trap hydrogen and a local accumulation of hydrogen at these defects can lead to the degradation of the materials properties. An important aspect in…
In this study, we employ density functional theory (DFT) to investigate the structural and electronic properties B$_8$Cu$_3^-$ clusters -- boron-based frameworks doped with three copper atoms. The results indicate that the lowest-energy…
In transition metal doped ZnO, the energy position of dopant 3$d$ states relative to host conduction and valence bands is crucial in determining the possibilty of long range ferromagnetism. Density functional theory based estimates of the…
The $\alpha$ polymorph of V$_2$O$_5$ is one of the few known cathodes capable of reversibly intercalating multivalent ions such as Mg, Ca, Zn and Al, but suffers from sluggish diffusion kinetics. The role of H$_2$O within the electrolyte…
Electrical transport of a polar heterointerface between two insulating perovskites, KTaO3 and SrTiO3, is studied. It is formed between a thin KTaO3 film deposited on a top of TiO2- terminated (100) SrTiO3 substrate. The resulting…
Using first-principles calculations, we systematically study the potential energy surfaces and dissociation processes for hydrogen molecules on the clean and hydrogen-preadsorbed Be(0001) surfaces. It is found that the most energetically…
The interaction between protons and graphene is attracting a large interest due to recent experiments showing that these charged species permeate through the 2D material following a low barrier (~ 0.8 eV) activated process. A possible…
Among all-inorganic halide perovskites, the only known ferroelectrics are the family of CsGeX$_3$ (X = Cl, Br, I). Here, we study their ferroelectric domain walls (DWs) and common point defects by density functional theory (DFT)…