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The structural and magnetic properties of Co$_{18-m}$Cu$_m$ ($0\leq m\leq 18$) clusters are investigated with a genetic algorithm and a $spd$-band model Hamiltonian in the unrestricted Hartree-Hock approximation respectively. In general, Cu…
We study the convergence of a linear atomic cluster expansion (ACE) potential with respect to its basis functions, in terms of the effective two-body interactions of elemental Carbon and Silicon systems. We build ACE potentials with…
When a vacancy is created in an inner-valence orbital of a dimer of atoms or molecules, the resulting species can undergo interatomic/intermolecular Coulombic decay (ICD): the hole is filled through a relaxation process that leads to a…
Contrary to recent experimental evidence suggesting that the monocyclic ring is the most stable 20-atom carbon species, highly accurate calculations convincingly predict that the smallest fullerene, the dodecahedron C$_{20}$, has the lowest…
The stability of two-component clusters consisting of light (Na or K) and heavy (Rb or Cs) alkali atoms formed on helium nanodroplets is studied by femtosecond laser ionization in combination with mass spectrometry. Characteristic stability…
Gold clusters Aun of size n = 2 to 12 atoms were studied by the density-functional theory with an ab-initio pseudopotential and a generalized gradient approximation. Geometry optimizations starting from a number of initial candidate…
We construct a tight-binding model of [(C$_2$H$_5$)$_3$NH]$_2$Cu$_2$(C$_2$O$_4$)$_3$ from Wannier orbital overlaps. Including interactions within the Jahn-Teller distorted Cu-centered $e_g$ Wannier orbitals leads to an effective Heisenberg…
The formation and properties of a supersolid structure in a three-component ultracold Bose gas mixture at T=0 are investigated theoretically. The system consists of 23Na, 39K, and 41K atomic species, in which the binary mixtures of…
We have used density functional perturbation theory to investigate the stiffness of interatomic bonds in small clusters of Si, Sn and Pb. As the number of atoms in a cluster is decreased, there is a marked shortening and stiffening of…
We have analytically explored the quantum phenomenon of particle scattering by harmonically trapped Bose and Fermi gases with the short ranged (Fermi-Huang $\delta^3_p$ [1]) interactions among the incident particle and the scatterers. We…
Using an ab initio approach, we explore the stability of small vacancy and vacancy-chromium clusters in dilute body-centred cubic Fe-Cr alloys. To explain experimental observations described in C.D. Hardie et al., J. Nucl. Mater. 439, 33…
We consider a two-dimensional (2D) two-component spinor system with cubic attraction between the components and intra-species self-repulsion, which may be realized in atomic Bose-Einstein condensates, as well as in a quasi-equilibrium…
Using evolutionary crystal structure prediction algorithm USPEX, we identify the compositions and crystal structures of stable compounds in the Fe-S system at pressures in the range 100-400 GPa. We find that at pressures of the Earth's…
The carbon atom provides the backbone for the complex organic chemistry composing the building blocks of life. The physics of the carbon nucleus in its predominant isotope, $^{12}$C, is similarly full of multifaceted complexity. Some…
Silicene, the two-dimensional allotrope of silicon, is predicted to exist in a low-buckled honeycomb lattice, characterized by semimetallic electronic bands with graphenelike energy-momentum dispersions around the Fermi level (represented…
To improve atomically controlled chemical vapor deposition (CVD) growth of graphene, understanding the evolution from various carbon species to a graphene nuclei on various catalyst surfaces is essential. Experimentally, an ultra-stable…
HoSbTe was predicted to be a weak topological insulator, whose spin-orbit coupling (SOC) gaps are reported to be as large as hundreds of meV. Utilizing infrared spectroscopy, we find that the compound is of metallic nature from 350 K down…
One of the deepest questions in condensed matter physics concerns what other phases compete with superconductivity in high-transition-temperature (high-Tc) superconductors. One candidate is the "stripe" phase, in which the carriers (holes)…
Layered materials tend to exhibit intriguing crystalline symmetries and topological characteristics based on their two dimensional (2D) geometries and defects. We consider the diffusion dynamics of positively charged ions (cations)…
The structure of the CiCs complex in silicon has long been the subject of debate. Numerous theoretical and experimental studies have attempted to shed light on the properties of these defects that are at the origin of the light emitting…