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The two-dimensional superconductor formed at the interface between the complex oxides, lanthanum aluminate (LAO) and strontium titanate (STO) has several intriguing properties that set it apart from conventional superconductors. Most…
Double perovskites R2NiMnO6 (R= Rare earth element) (RNMO) are a significant class of materials owing to their Multifunctional properties with structural modifications. In particular, multifunctional double perovskite oxides La2NiMnO6…
Previous models of the cerebrovascular smooth muscle cell have not addressed the interaction between the electrical, chemical and mechanical components of cell function during the development of active tension. These models are primarily…
Complex oxides are well known to develop oxygen ordering patterns with well defined periodicities, but their interplay with electronic correlations remains largely unexplored. Here, we report resonant and non-resonant x-ray diffraction data…
Structural phase transitions often couple to magnetic and electronic degrees of freedom, enabling emergent phenomena in solids. In high-entropy oxides (HEOs), which typically stabilize in highly symmetric cubic phases, such transitions are…
Comparison is made of the electronic structure of the little-studied layered transition metal oxide LiNbO$_2$ with that of Na$_x$CoO$_2$, which has attracted tremendous interest since superconductivity was discovered in its hydrate.…
Isolated oxygen impurities and fully oxidized structures of four stable two-dimensional (2D) SiS structures are investigated by {\em ab initio} density functional calculations. Binding energies of oxygen impurities for all the four 2D SiS…
Interface engineering in complex oxide heterostructures has developed into a flourishing field as various intriguing physical phenomena can be demonstrated which are otherwise absent in their constituent bulk compounds. Here we present…
With the development of nanotechnology, it has been discovered that some nanomaterials have the activity of mimicking enzymes. This type of inorganic nanomaterial with characteristics similar to natural enzymes is called nanoenzyme.…
Mechanophores, stimuli-responsive molecules that respond chromatically to mechanochemical reactions, are important for understanding the coupling between mechanics and chemistry as well as in engineering applications. However, the…
Localized orbitals are important for modeling and interpreting complicated electronic structures of atoms and molecules in a chemically meaningful way. Here, we present the parameter-free procedure for transforming delocalized molecular…
Layered oxides have been intensively studied due to their high degree of freedom in designing various electromagnetic properties and functionalities. While Bi-based layered supercell (LSC) compounds [Bi$_n$O$_{n+\delta}$]-[$M$O$_2$] ($M$ =…
Catalysis has entered everyday life through a number of technological processes relying on different catalytic systems. The increasing demand for such systems requires rationalization of the use of their expensive components, like noble…
In this study, we address the significant challenge of overcoming limitations in catalytic efficiency for the oxygen evolution reaction (OER). The current linear scaling relationships hinder the optimization of electrocatalytic performance.…
We study the ring-opening decomposition of ethylene carbonate in the presence of a single lithium atom and on the surface of lithium metal. Combining accurate electronic structure theory, enhanced sampling, and machine learning, we…
Effective electrostatic interactions between colloidal particles, coated with polyelectrolyte brushes and suspended in an electrolyte solvent, are described via linear response theory. The inner cores of the macroions are modeled as hard…
Hydrogen synthesis is a clean, sustainable alternative to fossil fuel \cite{gals}. It has come of age: prototyping various aspects of hydrogen power are hot topics. In 9 out of 10 reactions, a solid catalyst is used. Here hydrogen…
Misfit-layered (ML) cobalt oxides of the general formula of [MmA2Om+2]qCoO2 have been proven to be efficient thermoelectric materials as the structure is capable in accommodating the two seemingly contradictory characteristics of high…
Electron- and hole-doped La$_2$CoMnO$_6$(LCMO) are investigated using first principles DFT calculations. Hole and electron doping are achieved respectively by introducing Sr$^{2+}$ at La$^{3+}$ sites and by inducing O-site vacancies in…
The geometric properties of $\mathrm{Pb-MnO_2}$ composite electrodes are studied, and a general formula is presented for the length of the triple phase boundary (TPB) on two dimensional (2D) composite electrodes using sphere packing and…