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Silicon anodes offer high energy densities for next-generation lithium-ion batteries; however, their application is limited by severe volume expansion during cycling. Making silicon porous or nanostructured mitigates this expansion but…
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…
In most of the realistic ab initio and model calculations which have appeared on the emission of light from Si nanocrystals, the role of surface oxygen has been usually ignored, underestimated or completely ruled out. We investigate…
The quest for room-temperature superconductivity has been a long-standing aspiration in the field of materials science, driving extensive research efforts. In this work, we present a novel hydride, YSc$_2$H$_{24}$, which is stable at high…
$^4$He nanodroplets doped with an alkali ion feature a snowball of crystallized layers surrounded by superfluid helium. For large droplets, we predict that a transitional supersolid layer can form, bridging between the solid core and the…
Simple cubic (SC) phase has been long experimentally determined as the high-pressure phase III of elemental calcium (Ca) since 1984. However, recent density functional calculations within semi-local approximation showed that this SC phase…
Two new ultimately thin vanadium rich 2D materials based on VS2 are created via molecular beam epitaxy and investigated using scanning tunneling microscopy, X-ray photoemission spectroscopy and density-functional theory calculations. The…
Silicate frameworks exhibit diverse structural responses under extreme conditions, which are strongly influenced by hydration. Here, we present a comparative high-pressure synchrotron X-ray diffraction study of Na2ZrSi2O7 and its hydrated…
Motivated by recent electron microscopy studies on the Si3N4/rare-earth oxide interfaces, the atomic and electronic structures of bare beta-Si3N4 surfaces are investigated from first principles. The equilibrium shape of a Si3N4 crystal is…
The Niobium surface is almost always covered by a native oxide layer which greatly influences the performance of superconducting devices. Here we investigate the highly stable Niobium oxide overlayer of Nb(110), which is characterised by…
Structural, vibrational and thermal properties of densified sodium silicate (NS2) are investigated with classical molecular dynamics simulations of the glass and the liquid state. A systematic investigation of the glass structure with…
The orthorhombic crystal structure of the novel molecular-inorganic polymer $\mathrm{K_{2}SeO_{4}\cdot H_{2}SeO_{3}}$ was elucidated using single-crystal X-ray diffraction with MoK$\alpha$ radiation ($\lambda$= 0.71073 {\AA}), performed at…
The ground state of $^4$He confined in a system with the topology of a cylinder can display properties of a solid, superfluid and liquid crystal. This phase, which we call compactified supersolid (CSS), originates from wrapping the basal…
Silver-based chalcohalide anti-perovskites (CAP), Ag$_{3}$BC (B = S, Se; C = Cl, Br, I), represent an emerging family of energy materials with intriguing optoelectronic, vibrational and ionic transport properties. However, the structural…
First-principles calculations and simulations are conducted to clarify the nonmagnetic insulating ground state of the honeycomb lattice compound Na2RuO3 with 4d^4 electronic configuration and explore the evolutions of crystal structure and…
The influence of electrostatic interactions on the ordering of sodium ions in Na$_x$CoO$_2$ is studied theoretically through Monte-Carlo simulations. For large $x$ small di- or tri-vacancy clusters are stable with respect to isolated Na…
We simulate structure in the vicinity of different size nanovoids using a new variant of the Molecular Statics, wherein atomic structure in the vicinity of nanovoids and the parameters that define the displacements of atoms placed in…
Gas hydrates are systems of prime importance. In particular, hydrogen hydrates are potential materials of icy satellites and comets, and may be used for hydrogen storage. We explore the H2O-H2 system at pressures in the range 0-100 GPa with…
Hydrophobic solid-water interfaces underpin processes in nanofluidics, electrochemistry, and energy technologies. Microscopic insights into these systems are often inferred from our understanding of the air-water interface, which is assumed…
We present a computational study of assembling carbon clusters and nanophases in space from carbon aggregations. Geometry optimizations and Density-functional-based tight-binding (SCC-DFTB) dynamics methods are employed to predict carbon…