Related papers: Computational Materials: III-V Semiconductor Clust…
We present the results of a study of the spectral properties of galaxies in the central part of the Shapley Concentration, covering an extremely wide range of densities, from the rich cluster cores to the underlying supercluster…
Context Mixed-metal clusters have long been studied because of their peculiar properties and how they change with cluster size, composition and charge state and their potential roles in catalysis. The characterization of these clusters is…
Many young star clusters appear to be fractal, i.e. they appear to be concentrated in a nested hierarchy of clusters within clusters. We present a new algorithm for statistically analysing the distribution of stars to quantify the level of…
Globular Clusters (GCs) have historically been subdivided in either two (disk/halo) or three (disk/inner-halo/outer-halo) groups based on their orbital, chemical and internal physical properties. The qualitative nature of this subdivision…
The search for new wide band gap materials is intensifying to satisfy the need for more advanced and energy efficient power electronic devices. Ga$_2$O$_3$ has emerged as an alternative to SiC and GaN, sparking a renewed interest in its…
I review a number of tests of theories for structure formation. Large-scale flows and IRAS galaxies indicate a high density parameter $\Omega \simeq 1$, in accord with inflationary predictions, but it is not clear how this meshes with the…
Donor-acceptor type compounds are an important category of organic materials that show properties suitable for light emission applications. To achieve a full understanding of the mechanism of thermally activated delayed fluorescence (TADF)…
Stellar clusters are regularly used to study the evolution of their host galaxy. Except for a few nearby galaxies, these studies rely on the interpretation of integrated cluster properties, especially integrated photometry observed using…
Using a real-space high order finite-difference approach, we investigate the electronic structure of large spherical silicon nanoclusters. Within Kohn-Sham density functional theory and using pseudopotentials, we report the self-consistent…
We employ ab-initio electronic structure calculations to search for spin gapless semiconductors, a recently identified new class of materials, among the inverse Heusler compounds. The occurrence of this property is not accompanied by a…
Using first-principles density functional calculations, we have studied the structural stability of stoichiometric as well as non-stoichiometric CdS nanoclusters at ambient pressure with diameters ranging up to about 2.5 nm. Our study…
The correlation of odd electrons in graphene turns out to be significant so that the species should be attributed to correlated ones. This finding profoundly influences the computational strategy addressing it to multireference…
Surface probes such as scanning tunneling microscopy (STM) have detected complex patterns at the nanoscale, indicative of electronic inhomogeneity, in a variety of high temperature superconductors. In cuprates, the pattern formation is…
Epitaxial Al/GaAs/Al structures having controlled thickness of high-quality GaAs and pristine interfaces have been fabricated using a wafer-bonding technique. III-V semiconductor/Al structures are grown by molecular beam epitaxy on III-V…
An ab initio Wannier-function-based approach to electronic ground-state calculations for crystalline solids is outlined. In the framework of the linear combination of atomic orbitals method the infinite character of the solid is rigorously…
Recent wide-area surveys have enabled us to study the Milky Way with unprecedented detail. Its inner regions, hidden behind dust and gas, have been partially unveiled with the arrival of near-IR photometric and spectroscopic datasets. Among…
The electronic structure of four polytypes (beta, gamma, delta and epsilon) of hexagonal GaSe and InSe is calculated from first principles, using the WIEN2k and VASP codes and PBEsol prescription for the exchange-correlation potential,…
The performance of spectral clustering relies on the fluctuations of the entries of the eigenvectors of a similarity matrix, which has been left uncharacterized until now. In this letter, it is shown that the signal $+$ noise structure of a…
We present extensive first principles density functional theory (DFT) calculations dedicated to analyze the magnetic and electronic properties of small V$_{n}$ clusters (n=1,2,3,4,5,6) embedded in a Cu fcc matrix. We consider different…
Reliable calculations of the structure of heavy elements are crucial to address fundamental science questions such as the origin of the elements in the universe. Applications relevant for energy production, medicine, or national security…