Related papers: Oxygen Evolution Reaction on Perovskites: A Multie…
This manuscript presents a working model linking chemical disorder and transport properties in correlated-electron perovskites with high-entropy formulations and a framework to actively design them. We demonstrate this new learning in…
We present a detailed discussion of extraordinary optoconductance (EOC). Experimental data was acquired via macroscopic metal-semiconductor hybrid structures composed of GaAs and In and subjected to illumination from an Ar ion laser. A…
Ferroelectric quantum criticality in perovskite oxides offers a fertile ground for emergent collective phenomena. Here we develop a first-principles-inspired quantum-statistics-based theoretical analysis of the ferroelectric order and…
An understanding of the precise nature of a chemical reactivity descriptor is of utmost interest to quantum chemists. In the present investigation an attempt has been made to analyze whether the electrophilicity index is a reliable…
Facing with grave climate change and enormous energy demand, catalyzer gets more and more important due to its significant effect on reducing fossil fuels consumption. Hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) by…
The acoustic excitations of the expanded metal solutions Li-NH$_3$ have been measured by inelastic X-ray scattering as a function of the electron density by changing the Li concentration. The dielectric functions of these model metals with…
Reducible oxides are widely used catalyst supports that can increase oxidation reaction rates by transferring their lattice oxygen at the metal-support interface. The interfacial oxidation process is typically described in terms of a…
Rotation of MO6 (M = transition metal) octahedra is a key determinant of the physical properties of perovskite materials. Therefore, tuning physical properties, one of the most important goals in condensed matter research, may be…
Transition-metal perovskite oxides exhibit moderately correlated metallic phases, several of which exhibit a $T^2$ resistivity scaling up to temperatures far exceeding the regime where Fermi-liquid electron-electron scattering is expected…
The exciton binding energy ($E_b$) is a key parameter that governs the physics of many optoelectronic devices. At their best, trustworthy and precise measurements of $E_b$ challenge theoreticians to refine models, are a driving force in…
Hysteresis in organic electrochemical transistors (OECT) is a basic effect in which the measured current depends on the voltage sweep direction and velocity. This phenomenon has an important impact on different aspects of the application of…
Photocatalytic water splitting represents a very promising but at the same time very challenging contribution to a clean and renewable route to produce hydrogen fuel. Developing efficient and cost-effective photocatalysts for water…
By means of a model Hamiltonian approach we study the role of volume expansion, Hund's coupling and electron correlation in the standard hybridization mechanism for ferroelectricity in cubic CaMnO$_3$, a prototypical non-$d^0$ perovskite.…
Rate theory and DFT calculations of hydrogen evolution reaction (HER) on MoS2 with Co, Ni and Pt impurities show the significance of dihydrogen (H2*) complex where both hydrogen atoms are interacting with the surface. Stabilization of such…
We introduce a method to analyze the effect of hybridization by shifting corresponding atomic levels using external potentials. Based on this approach, we study perovskite ruthenates,\ and unambiguously identify that the covalency between…
Using \emph{ab initio} band structure and DFT+dynamical mean-field theory methods we examine the effects of electron-electron interactions on the normal state electronic structure, Fermi surface, and magnetic correlations of the recently…
Infrared spectroscopy has emerged as a premier experimental technique to probe enigmatic effects arising from strong correlations in solids. Here we report on recent advances in this area focusing on common patterns in correlated electron…
We perform an electronic structure study for cerium oxide homogeneously-doped with cobalt impurities, focusing on the role played by oxygen vacancies and structural relaxation. By means of full-potential ab-initio methods, we explore the…
(Photo)electrocatalysts capture sunlight and use it to drive chemical reactions such as water splitting to produce H2. A major factor limiting photocatalyst development is their large heterogeneity which spatially modulates reactivity and…
We present a theory describing the local electronic properties of the perovskite rare earth nickelates--materials which have negative charge transfer energies, strong O $2p$ -- Ni $3d$ covalence, and breathing mode lattice distortions at…