Rare-earth polyhydrides formed under pressure are promising conventional superconductors, with the critical temperature ${T}_{c}$ in compressed ${\mathrm{LaH}}_{10}$ almost reaching room temperature. Here, we report a systematic computational investigation of structural and superconducting properties rare-earth (RE) across whole lanthanide series. Analyses electronic dynamical electron-phonon coupling interaction for most hydrogen-rich hydrides ${\mathrm{REH}}_{n}$ ($n=8,9,10$) that can be...

Density functional theory calculations and crystal structure predictions using the particle swarm optimization method have been combined to determine stable hydrides of lead under pressure. In contrast other group-IVa hydrides, stoichiometry ${\mathrm{PbH}}_{6}$ is first hydride become stable, at just 1 Mbar. For two previously studied stoichiometries, ${\mathrm{PbH}}_{4}$ ${\mathrm{PbH}}_{8}$, energetically more favorable phases were identified around 2 all structures, hydrogenic...

The geometrical structures, relative stabilities, and electronic properties of small bare gold clusters Au(n)(lambda) bimetallic complexes metal with one copper atom Au(n-1)Cu(lambda) (charge lambda = 0, +1, -1; 2 < or n 9) have been systematically investigated by means first-principles density functional calculations at the B3LYP level. results show that most stable isomers a planar structure resemble pure in shape, no three-dimensional were obtained for neutral anionic doped clusters....

The structures and electronic properties of low-energy neutral anionic Mgn (n = 3–20) clusters have been studied by utilizing a widely adopted CALYPSO structure searching method coupled with density functional theory calculations. A large number isomers are optimized at the B3PW91 6-311+G(d) basis set. geometries clearly indicate that structural transition from hollow three-dimensional configurations to filled-cage-like occurs n 16 for both clusters. Based on ground state structures,...

We performed an unbiased structure search for low-lying energetic minima of neutral and charged palladium Pdn(Q) (n = 2-20, Q 0, + 1 -1) clusters using CALYPSO method in combination with density functional theory (DFT) calculations. The main candidates the lowest energy neutral, cationic anionic are identified, several new candidate structures ground states obtained. It is found that state small more sensitive to charge states. For medium size Pdn(0/+/-) 16-20) clusters, a fcc-like growth...

Using first-principles calculations, the structural stability, elastic strength, and formation enthalpies of four diborides MB2 (M = Tc, W, Re, Os) are investigated by means pseudopotential plane-waves method, as well roles covalency bond topology in phase incompressibility. Three candidate structures known transition-metal chosen to probe. The calculated lattice parameters, properties, Poisson's ratio, B/G ratio derived. It is observed that ReB2-type structure containing well-defined zigzag...

We have performed unbiased searches for the global minimum structures of neutral and charged sulfur clusters Sn(Q) (n = 3-20, Q 0, ±1) relying on CALYPSO structure searching method combined with density functional theory geometric optimization. Very accurate ab initio calculations are used to determine relative stabilities energy ranking among competing low-lying isomers obtained from search. The harmonic vibrational analysis is also undertaken assure that optimized geometries true minima....

Binary boron-based compounds are expected to possess unique molecular architecture and chemical bonding. Here, we explore how incorporation of a valence isoelectronic Al atom into boron clusters containing from 10 20 atoms modifies the structures properties initial clusters. The global minima neutral anionic Al-doped cluster in size range have been identified using Crystal structure AnaLYsis by Particle Swarm Optimization method. states with promising geometrical reoptimized density...

The global minimum structures of pure and boron doped silver clusters up to 16 atoms are determined through ab initio calculations unbiased structure searching methods. structural electronic properties neutral, anionic, cationic Ag(n)B (n ≤ 15) Ag(n)B2 14) much distinct from those the corresponding silver. Considering that Ag B possess one three valence electrons, respectively, both single double boron-atom with even number electrons more stable than odd a feature also observed in clusters....

Abstract We present a combined experimental and theoretical study of ruthenium doped germanium clusters, RuGe n − ( = 3–12) their corresponding neutral species. Photoelectron spectra clusters are measured at 266 nm. The vertical detachment energies (VDEs) adiabatic (ADEs) obtained. Unbiased CALYPSO structure searches confirm the low-lying structures anionic in size range 3 ≤ 12. Subsequent geometry optimizations using density functional theory (DFT) PW91/LANL2DZ level carried out to...

We present results of an unbiased structure search for stable ruthenium silicide compounds with various stoichiometries, using a recently developed technique that combines particle swarm optimization algorithms first-principles calculations. Two experimentally observed structures silicides, RuSi (space group P2(1)3) and Ru2Si3 Pbcn), are successfully reproduced under ambient pressure conditions. In addition, RuSi2 compound β-FeSi2 type Cmca) was found. The calculations the formation...

We have performed a global minimum search for the multicharged ruthenium-doped germanium clusters with formula RuGenq (n = 2–12, q −2, – 3) using particle swarm optimization metaheuristic coupled density functional theory computations. Leading candidates lowest energy forms been identified. Among geometries, going from size of n 2 to 12, it is perceived that cluster growth directed toward formation an endohedral aggregate. Particularly, half-encapsulated structures RuGe7q and RuGe8q made...

The effect of Mg doping on the growth behavior and electronic properties aluminum clusters has been investigated theoretically using CALYPSO (Crystal structure AnaLYsis by Particle Swarm Optimization) method in combination with density functional theory calculations.

Low-dimensional materials with high stabilities and outstanding mechanical properties are essential for next generation microelectromechanical systems (MEMS). The successful synthesis of two-dimensional (2D) tungsten nitride makes it a promising candidate the MEMS application. Here, we have confirmed existence experimentally synthesized W2N3 predicted three additional new 2D monolayer nitrides: WN2, WN4, W3N based on extensively structural searches by CALYPSO method first-principle...

Magnesium based alloys are promising solid materials for hydrogen storage. However, it is a real challenge to synthesise storage with high capacity and low dehydrogenation temperature. Here, we have performed extensively structural searches ternary magnesium-based compounds of ${\mathrm{Mg}}_{7}\mathrm{Nb}{\mathrm{H}}_{n}$ n ranging from 16 25 by calypso method first-principles calculations. We readily identified the experimentally observed ${\mathrm{Mg}}_{7}\mathrm{Nb}{\mathrm{H}}_{16}$...

Beryllium-doped boron clusters display essential similarities to borophene (boron sheet) with a molecular structure characterized by remarkable properties, such as anisotropy, metallicity and high conductivity. Here we have determined low-energy structures of BeBn0/- (n = 10-20) utilizing CALYPSO searching program DFT optimization. The results indicated that most ground states prefer plane or quasi-plane doped Be atom. A novel unexpected fascinating planar BeB16- cluster C2v symmetry is...

Doping of boron-based materials with transition metal atoms allows one to tune or modify the properties and structure materials. In this work, an extensive search for global minima on potential energy surfaces ScB n ScB[Formula: see text] clusters has been performed using CALYPSO method. The structural evolution scandium doped boron range is found proceed in three steps; namely, formation half-sandwich type structures followed by drum-like Sc atom located at center terminates cage-like...

Manipulation of coherent light-matter interactions at the nanoscale with suppression incoherent damping process is great importance for both fundamental research and future applications quantum information devices. Here, we propose a low-loss dielectric nanoparticle-on-mirror (NPoM) system flexible control interaction between magnetic Mie resonances excitonic mode in monolayer $\mathrm{W}{\mathrm{Se}}_{2}$. We demonstrate that NPoM simultaneously enables large field enhancement low...

Strong light-matter interaction realized by an individual nanoparticle with large coupling energy has attracted much interest due to its great importance in both fundamental quantum science research and potential applications information devices. We theoretically investigate the strong between a plasmon-induced magnetic resonance supported single nanorod excitons two-dimensional atomic crystal. demonstrate record of Rabi splitting over $220\phantom{\rule{0.16em}{0ex}}\mathrm{meV}$ at ambient...

The magnetism in undoped MgO is mediated by holes and destroyed electrons.

The factors that caused the Be${}_{2}$ potential to be quite different from other conventional van der Waals potentials are quantitatively delineated with relatively simple self-consistent-field calculations. By decomposing into its three major components, we able show rather sudden change of slope in energy curve around 3.2 \AA{} is result interplay between $sp$ hybridization and correlation energy. It also enables us model interaction a classical potential, which provides proper long-range...

On the basis of a combination particle-swarm optimization technique and density functional theory (DFT), we explore crystal structures MgH2, NbH2, MgNbH2 under high pressure. The enthalpy-pressure (H-P) diagrams indicate that structural transition sequence MgH2 is α → γ δ ε ζ NbH2 transforms from Fm3̅m phase to Pnma at 47.80 GPa. However, unstable when pressure too low or high. Two novel structures, hexagonal P6̅m2 orthorhombic Cmcm phase, are discovered, which stable in ranges 13.24-128.27...