相关论文: Combined computational and experimental investigat…
X-ray diffraction indicates that the structure of the recently discovered room temperature carbonaceous sulfur hydride (C-S-H) superconductor is derived from previously established van der Waals compounds found in the H$_2$S-H$_2$ and…
Rare-earth metal oxyhydride compositions are currently attracting increasing attention to develop materials with unusual optical responses. Herein, using computer simulations of the electronic and optical properties, the optical responses…
X-ray absorption is the standard method to probe the unoccupied density of states at a given edge. Here we show that polarized Resonant Inelastic X-Ray Scattering in La2CuO4 at the Cu K-edge is extremely sensitive to the environment of the…
Resonant optical excitation of apical oxygen vibrational modes in the normal state of underdoped YBa2Cu3O6+x induces a transient state with optical properties similar to those of the equilibrium superconducting state. Amongst these, a…
In this article, we carry out a study of long-term behavior of reaction-diffusion systems augmented with self- and cross-diffusion, using an augmented Gray-Scott system as a general example. The methodology remains generic, and is therefore…
Establishing viable solid-state synthesis pathways for novel inorganic materials remains a major challenge in materials science. Previous pathway design methods using pair-wise reaction approaches have navigated the thermodynamic landscape…
The simplest cuprate superconductor La2CuO4+y with mobile oxygen interstitials exhibits a clear phase separation, but only recently a bulk multiscale structural phase separation has been observed by using scanning micro X-ray diffraction.…
We consider slow, steady transport for the normal state of the superconductor La$_2$CuO$_{4+\delta}$ in a one-dimensional geometry, with surface fluxes sufficiently general to permit oxygen to be driven into the sample (``loaded'') either…
We propose a technique to detect and generate patterns in a network of locally interacting dynamical systems. Central to our approach is a novel spatial superposition logic, whose semantics is defined over the quad-tree of a partitioned…
A resonant inelastic x-ray scattering study of the electronic structure of the semiconductor cuprous oxide, $\rm Cu_2O$, is reported. When the incident x-ray energy is tuned to the Cu K-absorption edge, large enhancements of the spectral…
Experimentally obtained X-ray diffraction (XRD) patterns can be difficult to solve, precluding the full characterization of materials, pharmaceuticals, and geological compounds. Herein, we propose a method based upon a multi-objective…
Understanding quantum materials -- solids in which quantum-mechanical interactions among constituent electrons yield a great variety of novel emergent phenomena -- is a forefront challenge in modern condensed matter physics. This goal has…
The development of new engineering alloy chemistries is a time consuming and iterative process. A necessary step is characterization of the nano/microstructure to provide a link between the processing and properties of each alloy chemistry…
We present a combined experimental and computational methodology for the discovery of new materials. Density functional theory (DFT) formation energy calculations allow us to predict the stability of various hypothetical structures. We…
We have introduced an improved X-ray phase-retrieval method with unprecedented speed of convergence and precision, and used it to determine with sub-{\AA}ngstrom resolution the complete atomic structure of an ultrathin superconducting…
Surface oxidation processes are crucial for the functionality of Cu-based catalytic systems used for methanol synthesis, partial oxidation of methanol or the water-gas shift reaction. We assess the stability and population of the…
Most of the novel superconductors are uniaxial crystals, with metallic planes ($ab$) orthogonal to an insulating axis ($c$). Far-infrared measurements of the reflectivity $R_{ab} (\omega)$ provide valuable information on their low-energy…
This paper is concerned with analysis of coupled fractional reaction-diffusion equations. It provides analytical comparison for the fractional and regular reaction-diffusion systems. As an example, the reaction-diffusion model with cubic…
The Liouville-Lanczos approach to linear-response time-dependent density-functional theory is generalized so as to encompass electron energy-loss and inelastic X-ray scattering spectroscopies in periodic solids. The computation of virtual…
The investigation of the defect chemistry of solid oxides is of central importance for the understanding of redox processes. This can be performed by measuring conductivity as a function of the oxygen partial pressure, which is…