Materials Literature
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The need for spin-injectors having the same zinc-blende-type crystal structure as conventional semiconductor substrates has created significant interests in theoretical predictions of possible metastable ``half-metallic'' zinc-blende ferromagnets, which are normally more stable in other structure-types, e.g., NiAs. Su…
Abstract The validity of Tammann 's rule is related to the fact that the unavoidable thermal generation of point defects leads to defect‐defect interactions and finally to a breakdown of the structure. It is shown that the onset of this defect avalanche, which can be estimated by a cube root law, roughly corresponds t…
Abstract Structure and electronic structure of gibbsite and gibbsite surfaces are studied using gradient‐corrected density functional theory and a density‐functional based tight‐binding (DFTB) scheme. The electronic density‐of‐states (DOS) is insignificantly changed when comparing bulk and single‐layer (001) surfaces,…
Mn12 single molecule magnets (SMMs) survive organized grafting on Au(111) surfaces as shown by a magnetic study in the monolayer range (see Figure and inside cover). Although the magnetic features are still reminiscent of ferromagnetic SMMs, effects due to the reduced dimensionality are clearly visible. Individual mol…
This paper presents the transport properties of several composition tuned $\ensuremath{\alpha}$- and $\ensuremath{\beta}\text{\ensuremath{-}}{\mathrm{Eu}}_{8}{\mathrm{Ga}}_{16\ensuremath{-}x}{\mathrm{Ge}}_{30+x}$ samples where $0.28\ensuremath{\leqslant}x\ensuremath{\leqslant}0.48$ for the $\ensuremath{\alpha}$ sample…
The recently developed pitch-based graphitic foams have a very high thermal conductivity to weight ratio. This property allows graphitic foams to be used in several thermal management applications, especially in the aeronautics and aerospace industries. Raman spectroscopy studies were performed on the different struct…
Starting from a simple definition of stationary regime in first-order relaxation processes, we obtain that experimental results are to be fitted to a power-law when approaching the stationary limit. On the basis of this result we propose a graphical representation that allows the discrimination between power-law and s…
In spite of the apparent similarity of micro-branching instabilities in different brittle materials, we propose that the physics determining the typical length- and time-scales characterizing the post-instability patterns differ greatly from material to material. We offer a scaling theory connecting the pattern charac…
We study the interfacial structure, stability, and elastic properties of composite carbon films containing nanotubes. Our Monte Carlo simulations show that Van der Waals forces play a vital role in shaping up the interfacial geometry, producing a curved graphitic wall surrounding the tubes. The most stable structures…
We employed accurate full potential density-functional theory and linearized augmented plane wave method to investigate the electronic properties and possible phase transitions of Cu3N under high pressure. The anti perovskite structure Cu3N is a semiconductor with a small indirect band gap at ambient pressure. The ban…
The thermal expansion and heat capacity of FeSb2 at ambient pressure agrees with a picture of a temperature induced spin state transition within the Fe t_{2g} multiplet. However, high pressure powder diffraction data show no sign of a structural phase transition up to 7GPa. A bulk modulus B=84(3)GPa has been extracted…
We demonstrate that the Ba-induced Si(111)3x2 reconstruction is a physical realization of a one-dimensional antiferromagnetic Ising model with long-range Coulomb interactions. Monte Carlo simulations performed on a corresponding Coulomb-gas model, which we construct based on density-functional calculations, reveal an…
Within this paper we outline a method able to generate truly minimal basis sets which describe either a group of bands, a band, or even just the occupied part of a band accurately. These basis sets are the so-called NMTOs, Muffin Tin Orbitals of order N. For an isolated set of bands, symmetrical orthonormalization of…
A thermodynamic approach to rapid phase transformations within a diffuse interface in a binary system is developed. Assuming an extended set of independent thermodynamic variables formed by the union of the classic set of slow variables and the space of fast variables, we introduce finiteness of the heat and solute di…
Interaction of the electron spin with local elastic twists due to transverse phonons has been studied. Universal dependence of the spin relaxation rate on the strength and direction of the magnetic field has been obtained in terms of the electron gyromagnetic tensor and macroscopic elastic constants of the solid. The…
Six FeIII centers are incorporated into the tungstophosphate anion [H2P2W12O48]12− upon reaction with FeCl3. The {P2W12Fe6} unit thus formed has been characterized in [H4P2W12Fe9O56(OAc)7]6− and [H56P8W48Fe28O248]28−. The latter is a supramolecular polyoxotungstate in which each of the four {P2W12Fe6} units is connect…
Mass production of single-crystalline CdS nanobelts is achieved by thermal evaporation of CdS powders with the presence of Au catalyst. The as-synthesized CdS nanobelts are usually hundreds of nanometers to tens of micrometers in width, tens of nanometers in thickness, and several hundreds of micrometers in length. Cd…
We show that Franck-Condon physics leads to a significant current suppression at low bias voltages (termed Franck-Condon blockade) in transport through single molecules with strong coupling between electronic and vibrational degrees of freedom. We find that transport in this regime is characterized by remarkably large…
We propose a method to retrieve the effective constitutive parameters of a slab of bianisotropic metamaterial composed of split-ring resonators from the measurement of the S parameters. Analytical inversion equations are derived for homogeneous loss-less bianisotropic media, and a numerical retrieval approach is prese…
The adsorption of a benzene molecule on carbon nanotubes (CNTs) with various diameters and chiral angles is investigated within the ab initio framework. The physisorption of such an organic molecule is an example of noncovalent functionalization involving $\ensuremath{\pi}$-stacking interactions and corresponding to a…