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Subwavelength nanoparticles can support electromagnetic resonances with distinct features depending on their size, shape and nature. For example, electric and magnetic Mie resonances occur in dielectric particles, while plasmonic resonances…
The rich electronic and band structures of monolayered crystals distinguished from their layered bulk counterparts offer versatile physical/chemical properties and applications.1-5 Their fabrications, particularly the top-down…
Wigner crystals are typically confined to ultralow temperatures where thermal motion is frozen out. Moir\'e superlattices in twisted two-dimensional materials have extended their stability to higher temperatures and densities, but rely on…
Below the melting temperature $T_m$ crystals are the stable phase of typical elemental or molecular systems. However, cooling down a liquid below $T_m$, crystallization is anything but inevitable. The liquid can be supercooled, eventually…
We report on the electrostatic complexation between polyelectrolyte-neutral copolymers and oppositely charged 6 nm-crystalline nanoparticles. For two different dispersions of oxide nanoparticles, the electrostatic complexation gives rise to…
Understanding the structural tendencies of nanoconfined water is of great interest for nanoscience and biology, where nano/micro-sized objects may be separated by very few layers of water. Here we investigate the properties of ice confined…
The structural and electronic properties of bulk, monolayer and ultrathin films of V$_2$O$_5$ and MoO$_3$ layered oxides have been studied with first-principles density functional theory calculations including Van der Waals dispersion…
The wealth of complex polar topologies recently found in nanoscale ferroelectrics result from a delicate balance between the materials intrinsic tendency to develop a homogeneous polarization and the electric and mechanic boundary…
We measured the binding energy of N$_2$, CO, O$_2$, CH$_4$, and CO$_2$ on non-porous (compact) amorphous solid water (np-ASW), of N$_2$ and CO on porous amorphous solid water (p-ASW), and of NH$_3$ on crystalline water ice. We were able to…
Because of its novel physical properties, two-dimensional materials have attracted great attention. From first-principle calculations and vibration frequenceis analysis, we predict a new family of two-dimensional materials based on the idea…
Na, K and Ca-ion battery electrode materials with appropriate electrochemical properties are desirable candidates for replacing lithium-ion batteries (LIBs) because of their natural richness and low cost. Recently, MoO2 has been reported as…
The kinetics and thermodynamics of structural transformations under pressure depend strongly on particle size due to the influence of surface free energy. By suitable design of surface structure, composition, and passivation it is possible,…
Density functional theory and molecular dynamics simulations have been used to optimize the structure of nanowires of SiO2. The starting structures were based on b-cristobalite, orthotridymite, b-tridymite, and rutile crystals. The analysis…
From 59Co and 23Na NMR, we demonstrate the impact of the Na+ vacancy ordering on the cobalt electronic states in Na0.75CoO2: at long time scales, there is neither a disproportionation into 75 % Co3+ and 25 % Co4+ states, nor a mixed-valence…
2H MoS2 has been intensively studied because of layer-dependent electronic structures and novel physical properties. Though the metastable 1T MoS2 with the [MoS6] octahedron was observed from the microscopic area, the true crystal structure…
The crystallographic and physical properties of polycrystalline and single crystal samples of BaCo2As2 and K-doped Ba{1-x}K{x}Co2As2 (x = 0.06, 0.22) are investigated by x-ray and neutron powder diffraction, magnetic susceptibility chi,…
Alloying enables engineering of the electronic structure of semiconductors for optoelectronic applications. Due to their similar lattice parameters, the two-dimensional semiconducting transition metal dichalcogenides of the MoWSeS group…
The metastable nature of the ferroelectric phase of HfO$_2$ is a significant impediment to its industrial application as a functional ferroelectric material. In fact, no polar phases exist in the bulk phase diagram of HfO$_2$, which shows a…
The realization of novel heterostructures arising from the combination of nanomaterials is an effective way to modify their physicochemical and electrocatalytic properties, giving them enhanced characteristics stemming from their individual…
In ABO3 perovskites, oxygen octahedron rotations are common structural distortions that can promote large ferroelectricity in BiFeO3 with an R3c structure [1], but suppress ferroelectricity in CaTiO3 with a Pbnm symmetry [2]. For many…