相关论文: Intercalating Helium into A-site Vacant Perovskite…
The properties of helium-filled nanopores in amorphous silicon are elucidated by combining theoretical knowledge of helium electronic structure with the results of Scanning Transmission electron microscopy/electron energy loss spectroscopy…
Precipitation-strengthened alloys, such as Ni-base, Co-base and Fe-base superalloys, show the development of dendrite-like precipitates in the solid state during aging at near-$\gamma^{\prime}$ solvus temperatures. These features arise out…
We use first-principles calculations based on density functional theory to investigate the interplay between oxygen vacancies, A-site cation size / tolerance factor, epitaxial strain, ferroelectricity and magnetism in the perovskite…
We have produced and observed metastable solid helium-4 below its melting pressure between 1.1 K and 1.4 K. This is achieved by an intense pressure wave carefully focused inside a crystal of known orientation. An accurate density map of the…
Analysis of the thermal and baric evolution of resistance in $LaBa_2Fe_3O_{8+\delta}$ enabled the construction of its pressure-temperature (P-T) phase diagram, which prominently displays a critical boundary, $P^{MIT}_c(T)$, marking the…
Oxygen vacancy ordering in perovskite-type transition-metal oxides plays an important role in the emergence of exotic electronic properties, as typified by superconducting cuprates. In this study, we predict the stability of…
The mechanical properties of hybrid perovskite materials are important for device flexibility, resistance to fracture, epitaxial growth, surface energetics of quantum dots, and induction or relief of stress in thin films due to thermal…
Expanding the pool of stable halide perovskites with attractive optoelectronic properties is crucial to addressing current limitations in their performance as photovoltaic (PV) absorbers. In this article, we demonstrate how a…
First principles density functional calculations for Fe$_{2}$O$_{3}$ has been performed over a wide range of pressures. The ground state is corundum-type hematite and is an antiferromagnetic insulator. This is in good agreement with…
UO2 and (U,Pu)O2 solid solutions (the so-called MOX) nowadays are used as commercial nuclear fuels in many countries. One of the safety issues during the storage of these fuels is related to their self-irradiation that produces and…
We investigate the electronic structure of americium (Am) across its four experimentally confirmed high-pressure phases Am-I (P63/mmc), Am-II (Fm-3m), Am-III (Fddd), and Am-IV (Pnma) up to 100 GPa, using density functional theory combined…
We report the formations of fcc and distorted hcp iron-helium compounds with x in FeHex up to 0.13 and 0.48, respectively, based on experiments at 5-54 GPa and ~1000-2820 K. Upon releasing pressure under room temperature, these fcc and…
The great tunability of the properties of halide perovskites presents new opportunities for optoelectronic applications as well as significant challenges associated with exploring combinatorial chemical spaces. In this work, we develop a…
Phase transitions in metal halide perovskites triggered by external provocations produce significantly different material properties, providing a prodigious opportunity for a comprehensive applications. In the present study, the first…
The discovery of double perovskites A2B(I)B(III)X6 (A=monovalent cation; B(I)/B(III) = metal cation; X = halogen) as Pb(II)-free alternatives has attracted widespread attention, making it possible to introduce d-block metal cations (e.g.,…
The addition of alloying elements plays an essential role in helium (He) behaviours produced by transmutation in metal alloys. Effects of solutes (Ni, Cr, Ti, P, Si, C) on the behaviours of He and He-He pair in face-centred cube (fcc) iron…
Entropic contributions to the stability of solids are very well understood and the mixing entropy has been used for forming various solids, for instance such as inverse spinels. A particular development was related to high entropy alloys in…
Due to their high photovoltaic efficiency and low-cost synthesis, lead halide perovskites have attracted wide interest for application in new solar cell technologies. The most stable and efficient ABX$_3$ perovskite solar cells employ mixed…
Mixed $^3$He-$^4$He droplets created by hydrodynamic instability of a cryogenic fluid-jet may acquire angular momentum during their passage through the nozzle of the experimental apparatus. These free-standing droplets cool down to very low…
We critically examine the current status of theoretical calculations of the energies, the fine structure, and the isotope shift of the lowest-lying states of helium, searching for unresolved discrepancies with experiments. Calculations are…