相关论文: Characterizing the greater-than-bulk melting behav…

Gallium oxide (Ga2O3) can be crystallized in several polymorphs exhibiting different physical properties. In this work, polymorphic structures consisting of the cubic defective spinel (gamma) film on the top of the monoclinic (beta)…

The Leibler theory [L. Leibler, Macromolecules, v.13, 1602 (1980)] for microphase separation in AB block copolymer melts is generalized for systems with arbitrary topology of molecules. A diagrammatic technique for calculation of the…

We present x-ray reflectivity measurements from the free surface of a liquid gallium-bismuth alloy (Ga-Bi) in the temperature range close to the bulk monotectic temperature $T_{mono} = 222$C. Our measurements indicate a continuous formation…

Effects of alloying on the electronic and magnetic properties of Mn$_{x}$Co$_{y}$ ($x+y$=$n$=2-5; $x$=0-$n$) and Mn$_2$Co$_{11}$ nanoalloy clusters are investigated using the density functional theory (DFT). Unlike the bulk alloy, the…

The term superalkali refers to the clusters with lower ionization energy than alkali atoms. Typical superalkali cations include a central electronegative core with excess metal ligands, OLi3+, for instance, which mimic the properties of…

We report the results of ab initio molecular dynamics simulations of liquid Ga_xAs_{1-x} alloys at five different concentrations, at a temperature of 1600 K, just above the melting point of GaAs. The liquid is predicted to be metallic at…

We describe a systematic study of the synthesis, microstructure and magnetization of hybrid ferromagnet-semiconductor nanomaterials comprised of MnAs nanoclusters embedded in a p-doped GaAs matrix. These samples are created during the in…

Nanocomposite materials made of block copolymer and nanoparticles display properties which can be different from the purely polymeric matrix. The resulting material is a crossover of the original properties of the block copolymer and the…

The geometric and electronic structures of NaN, CuN, and AgN metal clusters are systematically studied based on the density functional theory over a wide range of cluster sizes 2=<N=<75. A remarkable similarity is observed between the…

This study conducts a comprehensive first-principles investigation of the IrMnAl Heusler alloy, highlighting its magnetic properties and assessing the effects of pressure-induced phase shift. The limitations of Generalized Gradient…

Ab initio perturbed ion plus polarization calculations are reported for doubly-charged nonstoichiometric (MgO)nMg2+ (n=1-29) cluster ions. We consider a large number of isomers with full relaxations of the geometries, and add the…

We studied metallic Ag formation inside and on the surface of Ag2S thin films, induced by the electric field created with a STM tip. Two clear regimes were observed: cluster formation on the surface at low bias voltages, and full…

The following properties are in the present literature associated with the behavior of super-cooled glass-forming liquids: faster than exponential growth of the relaxation time, dynamical heterogeneities, growing point-to-set correlation…

Prediction and characterization of crystal structures of alloys are a key problem in materials research. Using high-throughput ab initio calculations we explore the low-temperature phase diagrams for the following systems: {Bi-In, Bi-Mg,…

We present a systematic study of the geometries, energetics, electronic structure and bonding in various Al-Li clusters viz. AlnLin ($n$=1-11), Al$_2^-$, Al$_2^{2-}$, Al$_2$Li, Al$_2$Li$^-$, and Al6Li8 using Born-Oppenheimer molecular…

We report on a detailed study of the optical response and $T_c-\rho$ phase diagram ($T_c$ being the superconducting critical temperature and $\rho$ the normal state resistivity of the film) of granular aluminum, combining transport…

We predict the structures of neutral gas-phase gold clusters ($Au_n$, $n$ = 5$-$13) at finite temperatures based on free-energy calculations obtained by replica-exchange ab initio molecular dynamics. The structures of neutral…

In order to control and tailor the properties of nanodots, it is essential to separate the effects of quantum confinement from those due to the surface, and to gain insight into the influence of preparation conditions on the dot physical…

It has been proposed that the superconducting transition temperature $T_{\mathrm{c}}$ of an unconventional superconductor with a large pairing scale but strong phase fluctuations can be enhanced by coupling it to a metal. However, the…

Pseudobinary heterostructural alloys of ZnO with MgO or CdO are studied by composing the system locally of clusters with varying ratio of cations. We investigate fourfold (wurtzite structure) and sixfold (rocksalt structure) coordination of…