相关论文: Composition-induced structural transitions in mixe…
Two-dimensional ensembles of bent-core shaped molecules attain at highly orienting surfaces liquid crystalline structures characteristic mostly for lamellar chiral or nonchiral antiferroelectric order. Here, using the Onsager-type of…
We have studied the spin-polarized three-dimensional homogeneous electron gas using the diffusion quantum Monte Carlo method, with trial wave functions including backflow and three-body correlations in the Jastrow factor, and we have used…
We report on the observation of rich variety of crystallographic phase formation in RexMo1-xS2 alloy for x < 0.5. For x < 0.23, no low dimensional super-structural modulation is observed and inter-cation hybridization remains discrete…
We give evidence that particles interacting via the simple, radially symmetric square-shoulder potential can self-organize in highly complex, low-symmetry lattices, forming thereby clusters, columns, or lamellae; only at high pressure…
Alloys composed of several elements in roughly equimolar composition, often referred to as high-entropy alloys, have long been of interest for their thermodynamics and peculiar mechanical properties, and more recently for their potential…
We use a standard Monte-Carlo algorithm to study the slow dynamics of a binary Lennard-Jones glass-forming mixture at low temperature. We find that Monte-Carlo is by far the most efficient way to simulate a stochastic dynamics since…
This paper presents a new highly stable periodic approximant to the Al-based F-type icosahedral quasicrystals, i-Al-Pd-TM (TM=transition metals). The structure of this intermetallic Al-Pd-Cr-Fe compound is determined ab initio using…
We predict general trends for surface segregation in a binary metal cluster based on the difference between the atomic properties of the constituent elements. Considering the attractive and repulsive contributions of the cohesive energy of…
We propose a method to determine the locally preferred structure of model liquids. This latter is obtained numerically as the global minimum of the effective energy surface of clusters formed by small numbers of particles embedded in a…
The magnetic structures of small clusters of Fe, Mn, and Cr supported on a Cu(111) surface have been studied with non-collinear first principles theory. Different geometries such as triangles, pyramids and wires are considered and the…
We discuss diagrammatic modifications to the coupled cluster doubles (CCD) equations, wherein different groups of terms out of rings, ladders, crossed-rings and mosaics can be removed to form approximations to the coupled cluster method, of…
Hybridization of atomic orbitals is a widely appreciated phenomenon whose impact on the structure and properties of, for example, organic molecules is well-established. Here, we demonstrate that hybridization also dramatically impacts the…
Many soft-matter and biophysical systems are composed of monomers which reversibly assemble into rod-like aggregates. The aggregates can then order into liquid-crystal phases if the density is high enough, and liquid-crystal ordering…
The recent experimental fabrication of monolayer and few-layer C60 polymers paves the way for synthesizing two-dimensional cluster-assembled materials. Compared to atoms with the SO(3) symmetry, clusters as superatoms (e.g., C60) have an…
We explore phase behaviour of a binary colloidal system under external spatially periodic modulation. We perform Monte Carlo simulation on a binary mixture of big and small repulsive Lennard-Jones particles with diameter ratio 1:2. We…
We show that binary mixtures of Bose-condensates of alkali atoms have a great variety of ground state and vortex structures which can be accessed experimentally by varying the particle numbers of different alkalis. We have constructed a…
As one of the most robust global optimization methods, simulated annealing has received considerable attention, with many variations that attempt to improve the cooling schedule. This paper introduces a variant of simulated annealing that…
Searches for low-energy tetrahedral polymorphs of carbon and silicon have been performed using density functional theory computations and the ab initio random structure searching (AIRSS) ap- proach. Several of the hypothetical phases…
A systematic, decoration-based technique to discover the atomic structure of a decagonal quasicrystal, given pair potentials and experimentally measured lattice constants, is applied to the ``basic'' cobalt-rich decagonal Al-Co-Ni…
Rare-gas solids (Ne, Ar, Kr, and Xe) under hydrostatic pressure up to 30 kbar have been studied by path-integral Monte Carlo simulations in the isothermal-isobaric ensemble. Results of these simulations have been compared with available…