相关论文: Why is BeGeN$_2$ different? A computational bondin…

The structures and relative stabilities of doubly-charged nonstoichiometric (CaO)$_n$Ca$^{2+}$ (n=1--29) cluster ions and of neutral stoichiometric (MgO)$_n$ and (CaO)$_n$ (n=3,6,9,12,15,18) clusters are studied through {\em ab initio}…

The stability of atomic intercalated boron nitride K4 crystal structures, XBN (X=H, Li, Be, B, C, N, O, F, Na, Mg, Al, Si, P, S, Cl, K, Ca, Ga, Ge, As, Se, Br, Rb or Sr) is evaluated by the geometric optimization and frozen phonon…

Nematic liquid crystals confined to geometrically as well as chemically patterned substrate on one end and a flat substrate with strong anchoring on the other is studied using non-Boltzmann Monte Carlo methods. We observe significant…

The effect of confinement on the phase behaviour and structure of fluids made of biaxial hard particles (cuboids) is examined theoretically by means of Onsager second-order virial theory in the limit where the long particle axes are frozen…

It is shown that differences observed between the ionization potentials of the molecular-doped metallic clusters and those corresponding to the bare metallic ones can be explained by a two-step approach of the classical Liquid Drop Model.…

We resort to first-principles molecular dynamics, in synergy with experiments, to study structural evolution and Na$^+$ cation diffusion inside (TeO$_2$)$_{1-x}$-(Na$_2$O)$_{x}$ (x = 0.10-0.40) glasses. Experimental and modeling results…

The magnetic structure of BaFe2As2 was completely determined from polycrystalline neutron diffraction measurements soon after the ThCr2Si2-type FeAs-based superconductors were discovered. Both the moment direction and the in-plane…

Here we describe the results of an atomic resolution study of oxygen incorporation into bulk MgB2. We find that ~20-100 nm sized precipitates are formed by ordered substitution of oxygen atoms onto boron lattice sites, while the basic bulk…

The structure of disordered GaN:O films grown by ion-assisted deposition is investigated using x-ray absorption near-edge spectroscopy and Raman spectroscopy. It is found that between 4 and 21 % of the nitrogen in the films is in the form…

Using first-principles density functional theory calculations, we investigate a family of stable two-dimensional crystals with chemical formula $A_2B_2$, where $A$ and $B$ belong to groups IV and V, respectively ($A$ = C, Si, Ge, Sn, Pb;…

Single-crystal neutron diffraction has been used to determine the incommensurate magnetic structure of NaCu2O2, a compound built up of chains of edge-sharing CuO4 plaquettes. Magnetic structures compatible with the lattice symmetry were…

The electronic structure and magnetism in the sodium nickelate NaNiO_2 in the low-temperature phase is studied from density-functional calculations using the linear muffin-tin orbitals method. An antiferromagnetic solution with a magnetic…

Ferroelectric nematic (NF) liquid crystals combine liquid-like fluidity and orientational order of conventional nematics with macroscopic electric polarization comparable in magnitude to solid state ferroelectric materials. Here, we present…

The investigation of chemical reactions during the ion irradiation is a frontier for the study of the ion-material interaction. In order to derive the contribution of bond formation to chemistry of ion produced nanoclusters, the valence…

In this report we present the detail theory of the focusing in bent crystals using the statistical mechanics. The quantum mechanical effects for focusing and abberations are not considered. The beam structure in phase space are consedered…

A novel nanocomposite system has been prepared by dispersing multiferroic bismuth ferrite nanoparticles (BiFeO$_3$) in a bent-core nematic liquid crystal (8-F-OH) that exhibits cybotactic clusters. Transition temperature, optical textures,…

The aggregation of binary colloids of same size and balanced charges is studied by Brownian dynamics simulations for dilute suspensions. It is shown that, under appropriate conditions, the formation of colloidal crystals is dominated by…

We examine the changeover in the particle configurations and the dynamics in dense Lennard-Jones binary mixtures composed of small and large particles. By varying the composition at a low temperature, we realize crystal with defects,…

In this work the synthesis of ZrO$_{2}$-CeO$_{2}$ and ZrO$_{2}$-CeO$_{2}$/SiO$_{2}$ were developed, based on the process to form ordered mesoporous materials such as SBA-15 silica. The triblock copolymer Pluronic P-123 was used as template,…

The magnetic coupling between doped Mn atoms in clusters as well as crystals of GaN has been studied from first principles using molecular orbital theory for clusters and linearized muffin tin orbitals-tight binding formulation (LMTO-TB)…