Related papers: Novel entropy-stabilized fluorite oxides with mult…
The structural, elastic, and electronic properties of newly synthesized Zr2(Al0.58Bi0.42)C, Zr2(Al0.2Sn0.8)C, and Zr2(Al0.3Sb0.7)C MAX nanolaminates have been studied using first-principles density functional theory (DFT) calculations for…
In this research, a novel group of Ca-Mg oxyfluorosilicates containing different levels of fluoride substituting for oxide was synthesized by an inorganic salt coprecipitation process followed by calcination/sintering. The effects of the…
Understanding the atomic structure and energetic stability of ferrite-cementite interfaces is essential for optimizing the mechanical performance of steels, especially under extreme conditions such as those encountered in nuclear fusion…
A theoretical investigation was conducted on Na-based fluoro-perovskites NaYF3 (Y = Sc, Ti) to examine their structural, optical, electronic, and mechanical characteristics for the first time. These cubic compounds exhibit structural…
Luminescent metal-organic frameworks (MOFs) offer a multifunctional platform for creating non-invasive sensors and tuneable optoelectronics. However, fluorochromic materials that are photophysically resilient and show high sensitivity…
Layered, hexagonal crystal structures, like zeta and eta phases, play an important role in ultra-high temperature ceramics, often significantly increasing toughness of carbide composites. Despite their importance open questions remain about…
An outstanding problem in the field of high-transition-temperature (high Tc) superconductivity is the identification of the normal state out of which superconductivity emerges in the mysterious underdoped regime. The normal state…
Positional polymorphism in solids refers to locally disordered unit cells that, on average, reproduce the high-symmetry structures observed in diffraction experiments. Standard theories of electron-phonon interactions fail to describe the…
In this study, we investigate the structural properties, chemical stability, and electronic, optical, and thermoelectric properties of $\mathrm{Sr_2PrSbO_6}$ using first-principles calculations based on Density Functional Theory (DFT). The…
The thermodynamics of H/{\alpha}-Zr solid solution and zirconium hydride phases were studied using density functional theory. Disorder in {\zeta}, {\gamma} and {\delta} hydrides and solid solutions were modelled using a statistically…
Recent studies of FeMnCoCr-based high entropy alloys have demonstrated uncommon deformation behaviors such as transformation-induced plasticity, which were largely believed to be restricted to select families of steels. Coupled with the…
Metal oxide thin-film transistors are fast becoming a ubiquitous technology for application in driving backplanes of organic light-emitting diode displays. Currently all commercial products rely on metal oxides processed via physical vapor…
The formation possibility of a new (Zr0.25Nb0.25Ti0.25V0.25)C high-entropy ceramic (ZHC-1) was first analyzed by the first-principles calculations and thermodynamical analysis and then it was successfully fabricated by hot pressing…
Liquids relax extremely slowly upon approaching the glass state. One explanation is that an entropy crisis, due to the rarefaction of available states, makes it increasingly arduous to reach equilibrium in that regime. Validating this…
This study investigated the electronic structure of SrTi$_{1-x}$V$_x$O$_3$ (STVO) thin films, which are solid solutions of strongly correlated transparent conductive oxide (TCO) SrVO$_3$ and oxide semiconductor SrTiO$_3$, using ${in situ}$…
We use point contact spectroscopy to probe $\rm{AEFe_2As_2}$ ($\rm{AE=Ca, Sr, Ba}$) and $\rm{Fe_{1+y}Te}$. For $\rm{AE=Sr, Ba}$ we detect orbital fluctuations above $T_S$ while for AE=Ca these fluctuations start below $T_S$. Co doping…
We report appearance of superconductivity at 5K in NdO0.5F0.5BiS2 and supplement the discovery [1] of the same in layered sulfide based ZrCuSiAs type compounds. The bulk polycrystalline compound is synthesized by conventional solid state…
Epitaxial ferroelectric HfO2 films are the most suitable to investigate intrinsic properties of the material and for prototyping emerging devices. Ferroelectric Hf0.5Zr0.5O2(111) films have been epitaxially stabilized on La2/3Sr1/3MnO3(001)…
The alkali-doped fulleride Cs$_{3}$C$_{60}$, crystallized in the space group Fm$\overline 3$m or Pm$\overline 3$n, exhibits unconventional $s$-wave superconductivity under pressure with a maximum $T_c\sim 38$ K. Recently, a new…
Solid-solid phase transitions in metals are traditionally driven by changes in density or external pressure. Here we show that, under strong electronic excitation, structural stability is governed by the interplay between electronic effects…