Related papers: Hydrogen diffusion in the proton conductor Gd-dope…
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…
A general expression is introduced for the tracer diffusivity in complex periodic energy landscapes with more than one distinct hop rate in two- and three-dimensional diluted systems (low coverage, single-tracer limit). For diffusion in two…
We performed density functional studies of electronic properties and mechanisms of hydrogen transport in Rb3H(SeO4)2 crystal which represents technologically promising class M3H(XO4)2 of proton conductors (M=Rb,Cs, NH4; X=S,Se). The…
We investigate the dynamics of water confined in soft ionic nano-assemblies, an issue critical for a general understanding of the multi-scale structure-function interplay in advanced materials. We focus in particular on hydrated…
Mixed-valent perovskite oxides based on BaBiO3 (BBO) are, like cuperates, well-known high-Tc superconductors. Recent ab inito calculations have assigned the high-Tc superconductivity to a correlation-enhanced electron--phonon coupling…
Thermoelectric materials are opening a promising pathway to address energy conversion issues governed by a competition between thermal and electronic transport. Improving the efficiency is a difficult task, a challenge that requires new…
Halide perovskites have emerged as disruptive semiconductors for applications including photovoltaics and light emitting devices, with modular optoelectronic properties realisable through composition and dimensionality tuning. Layered…
The dynamics of toroidal condensates in the presence of condensate flow and dipole perturbation have been investigated. The Bogoliubov spectrum of condensate is calculated for an oblate torus using a discrete-variable representation and a…
Perovskite oxide based thin film gas sensors have long been considered as potential alternatives to commonly investigated binary metal oxides based sensors. BiFeO3, which is a prototype of p-type perovskite based semiconducting oxides, has…
We have measured the electrical resistivity and the thermopower of the electron-doped perovskite cobaltites LaCo$_{1-y}$Te$_y$O$_3$. In contrast to the hole-doped systems such as metallic ferromagnets La$_{1-x}M_x$CoO$_3$ ($M$ = Ca, Sr,…
Two-dimensional (2D) $\beta$-TeO$_2$ has gained attention as a promising material for optoelectronic and power device applications, thanks to its transparency and high hole mobility. However, the underlying mechanism behind its $p$-type…
The new technology of energy conversion must be developed to ensure energy sustainability. Thermoelectric (TE) materials provide an effective means to solve the energy crisis. As a potential TE candidate, the TE properties of perovskite…
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…
Wadsley-Roth crystal structures are an attractive class of materials for batteries because lithium diffusion is facilitated by the ReO3-like block structure with electron transport enabled by edge-sharing along shear planes. However, clear…
We report on the transport characterization in dark and under light irradiation of three different interfaces: LaAlO3/SrTiO3, LaGaO3/SrTiO3, and the novel NdGaO3/SrTiO3 heterostructure. All of them share a perovskite structure, an…
Hydrogen embrittlement remains a critical challenge in structural and electronic applications of copper (Cu) but its mechanism is still not fully understood. In this study, we combine density functional theory (DFT) and bond-order potential…
Hybrid perovskites (CH3NH3PbI3) is one of the most promising novel materials for solar harvesting. Toxicity of lead (Pb), however, has always remained a concern. We investigated the electronic structure of complete replacement of Pb by…
Sodium niobate (NaNbO$_{3}$) is a perovskite oxide and a key component of emerging lead-free antiferroelectric capacitors for high-energy-density applications. However, its performance can be hindered by irreversible phase transitions and…
Under normal conditions, bulk crystals of BiScO$_3$ , BiCrO$_3$, BiMnO$_3$, BiFeO$_3$, and BiCoO$_3$ present three very different variations of the perovskite structure: an antipolar phase, a rhombohedral phase with a large polarization…
The dielectric spectrum of liquid water, $10^{4} - 10^{11}$ Hz, is interpreted in terms of diffusion of charges, formed as a result of self-ionization of H$_{2}$O molecules. This approach explains the Debye relaxation and the dc…