相关论文: Stable Thin Clathrate Layers
The material $\alpha$-RuCl$_3$, with a two-dimensional Ru-honeycomb sublattice, has attracted considerable attention because it may be a realization of the Kitaev quantum spin liquid (QSL). Recently, a new honeycomb material,…
Isospectral transformations of exactly solvable models constitute a fruitful method for obtaining new structures with prescribed properties. In this paper we study the stability group of the Dirac algebra in honeycomb lattices representing…
We have used density functional theory to study the structural stability of surface alloys. Our systems consist of a single pseudomorphic layer of $M_xN_{1-x}$ on the Ru(0001) surface, where $M$ = Fe or Co, and $N$ = Pt, Au, Ag, Cd, or Pb.…
The neutral silicon--vacancy (SiV$^{0}$) center in diamond combines inversion symmetry with optical emission, making it a robust quantum emitter resilient to stray electric fields. Using first-principles density-functional theory, we…
We study by molecular dynamics the structural properties of single layer h-BN in comparison to graphene. We show that the Tersoff bond order potential developed for BN by Albe, Moller and Heinig gives a thermally stable hexagonal single…
Noting the structural relationships between phases of carbon and boron carbide with phases of boron nitride and boron subnitride, we investigate their mutual solubilities using a combination of first principles total energies supplemented…
We study two-dimensional noble metal chalcogenides, with composition {Cu, Ag, Au}2{S, Se, Te}, crystallizing in a snub-square lattice. This is a semi-regular two-dimensional tesselation formed by triangles and squares that exhibits…
We study the dynamical stability of elemental two-dimensional (2D) metals from Li to Pb by calculating the phonon band structure from first principles, where 2D structures are assumed to be planer hexagonal, buckled honeycomb, and buckled…
We investigate the equilibrium properties of arrays of coherent strained islands in heteroepitaxial thin films of bidimensional materials. The model we use takes into account only three essential ingredients : surface energies, elastic…
Solitons and necklaces in the first band-gap of a two-dimensional optically induced honeycomb defocusing photonic lattice are theoretically considered. It is shown that dipoles, soliton necklaces, and vortex necklaces exist and may possess…
The nature of the alpha-Sn/Ge(111) surface is still a matter of debate. In particular, two possible configurations have been proposed for the 3x3 ground state of this surface: one with two Sn adatoms in a lower position with respect to the…
Mono- and bi-alkali antimonides, X$_2$YSb (X and Y from Group I), are promising for next-generation electron emitters due to their capability of producing high-quality electron beams. However, these materials are not yet well understood, in…
Two-dimensional (2D) materials have garnered significant attention due to their unique properties and broad application potential. Building on the success of goldene, a monolayer lattice of gold atoms, we explore its proposed silver and…
Using inverse statistical-mechanical optimization techniques, we have discovered isotropic pair interaction potentials with strongly repulsive cores that cause the tetrahedrally coordinated diamond and wurtzite lattices to stabilize, as…
Two-dimensional (2D) metallic systems with intrinsically low lattice thermal conductivity are rare, yet they are of great interest for next-generation energy and electronic technologies. Here, we present a comprehensive first-principles…
We report on total-energy electronic structure calculations in the density-functional theory performed for the ultra-thin atomic layers of Si on Ag(111) surfaces. We find several distinct stable silicene structures:…
The observed "simple cubic" (sc) phase of elemental Ca at room temperature in the 32-109 GPa range is, from linear response calculations, dynamically unstable. By comparing first principle calculations of the enthalpy for five sc-related…
Electronic structure properties of nanowires (NW) with diameters of 1.5 nm and 3 nm based on semimetallic $\alpha$-Sn are investigated by employing density functional theory and perturbative $GW$ methods. We explore the dependence of…
The existence and stability of solitons in Bose-Einstein condensates with attractive inter-atomic interactions, described by the Gross-Pitaevskii equation with a three-dimensional (3D) periodic potential, are investigated in a systematic…
Recent advances in tools for crystal structure analysis enabled us to describe a new phenomenon in structural chemistry, which, to this day, has remained hidden. Here we describe a crystal structure with an incommensurate compositional…