Related papers: Superionic UO2: A Model Anharmonic Crystalline Mat…
The thermoelectric transport properties of CaMg2Bi2, EuMg2Bi2, and YbMg2Bi2 were characterized between 2 and 650K. As synthesized, the polycrystalline samples are found to have lower p-type carrier concentrations than single-crystalline…
We report data of the O2- ion mobility in neon gas over broad density and temperature ranges along with its theoretical description in terms of the thermodynamic, free volume model that has successfully been adopted for the interpretation…
Transition metal ditellurides with the CdI2-type structure are materials with intriguing superconducting and electronic properties as demonstrated by PdTe2. Gold substituted PdTe2, AuxPd1-xTe2, adopts the CdI2-type structure for a Pd…
There is a growing interest in the development of functional metal oxides with mixed ionic electronic conduction for their application in different strategic fields. In particular, ionic transport-related phenomena are of primary importance…
When doped into a certain range of charge carrier concentrations, MoS2 departs from its pristine semiconducting character to become a strongly correlated material characterized by exotic phenomena such as charge density waves or…
The Bredig transition to the superionic phase indicated with the lambda-peak in Cp was highly expected for PuO2 as other actinide dioxides. However, least-square fit and local smoothing techniques applied to the experimental enthalpy data…
The pair-interactions U_{ij}(r) determine the thermodynamics and linear transport properties of matter via the pair-distribution functions (PDFs), i.e., g_{ij}(r). Great simplicity is achieved if U_{ij}(r) could be directly used to predict…
Indium tin oxide (Sn-doped In$_2$O$_{3-\delta}$ or ITO) is an interesting and technologically important transparent conducting oxide. This class of material has been extensively studied for decades, with research efforts focusing on the…
We present ab initio calculations of transport properties of atomic-sized aluminum contacts in the presence of oxygen. The experimental situation is modeled by considering a single oxygen atom (O) or one of the molecules O2 and O3 bridging…
Drag and diffusion of mobile ions in solids are of interest for both purely theoretical and applied scientific communities. This article proposes a theoretical description of ion drag in solids that can be used to estimate ionic…
We recently proposed a high-pressure and high-temperature P-62m-symmetry polymorph for CaF2 on the basis of ab-initio random structure searching and density-functional theory calculations [Phys. Rev. B 95, 054118 (2017)]. We revisit this…
Oxygen ion conductors are indispensable materials for such as solid oxide fuel cells, sensors, and membranes. Despite extensive research across diverse structural families, systematic data enabling comparative analysis remain scarce. Here,…
Perspectives for study of thermophysical properties via uniform quasi-stationary volumetric heating under Heavy Ion Beam (HIB) heating with moderate but realistic energy deposition (~ 1 kJ/g) are under discussion. New quasi-isobaric regime…
Two-dimensional (2D) semimetals beyond graphene have been relatively unexplored in the atomically-thin limit. Here we introduce a facile growth mechanism for semimetallic WTe2 crystals, then fabricate few-layer test structures while…
Most water in the universe may be superionic, and its thermodynamic and transport properties are crucial for planetary science but difficult to probe experimentally or theoretically. We use machine learning and free energy methods to…
The crystal structure and electrical resistance of the structurally-layered EuFe2As2 have been studied up to 70 GPa and down to temperature of 10 K, using a synchrotron x-ray source and the designer diamond anvils. The room-temperature…
Some uncertainties are discussed on the high-temperature phase boundaries and critical point parameters for gas-liquid phase transition in silica (SiO2). The thermal and caloric phase diagrams are compared and examined as being predicted by…
In our previously published work, we have reported colossal magnetoresistance, Andreev oscillations, ferromagnetism, and granular superconductivity in oxygen-implanted carbon fibers, graphite foils, and highly oriented pyrolytic graphite.…
The layered 5d transition metal oxides like Sr2IrO4 have attracted significant interest recently due to a number of exotic and new phenomena induced by the interplay between the spin-orbit coupling, bandwidth W and on-site Coulomb…
The neutronic properties of UO2-BeO fuel with various claddings are investigated through the Monte Carlo method and the Linear Reactivity Model. A second order polynomial function is suggested to describe the relationship between the…