Related papers: On the Nature of the Bonding in Metal-Silane sigma…
Dissociative recombination of N$_2$H$^+$ is explored in a two-step theoretical study. In a first step, a diatomic (1D) rough model with frozen NN bond and frozen angles is adopted, in the framework of the multichannel quantum defect theory…
The electronic structures of a variety of experimentally identified gold and silver nanoclusters from 20 to 246 atoms, either unprotected or protected by several types of ligands, are characterized by using point group specific symmetry…
The half-metallic Heusler compound Co$_2$MnSi is a very attractive material for spintronic devices because it exhibits very high tunnelling magnetoresistance ratios. This work reports on a spectroscopic investigation of thin Co$_2$MnSi…
Despite the extensive applications of perovskite compounds, the precise nature of non-Hermitian bonding in these materials remains poorly understood. In this study, density functional theory calculations were performed to determine the…
High real-space-resolution atomic pair distribution functions of La_(1-x)Ca_(x)MnO_3 (x=0.12, 0.25 and 0.33) have been measured using high-energy x-ray powder diffraction to study the size and shape of the MnO_6 octahedron as a function of…
The magnetic properties of [Mn(pyrazinecarboxylate)2]n (Mn-pyrazine), empirical formula C10H6MnN4O4, are investigated through susceptibility, heat capacity and neutron scattering measurements. The structure of Mn-pyrazine consists of Mn-Mn…
We study the normal state electronic structure of the recently discovered infinite-layer nickelate superconductor, Nd$_{1-x}$Sr$_x$NiO$_2$. Using SrNiO$_2$ as a reference, we find that Nd$_{1-x}$Sr$_x$NiO$_2$ is a multi-orbital electronic…
Atomic physics has a profound impact on the physical properties of correlated electron materials. This article describes a prime example of this phenomenon. We provide a non-technical introduction to the physics of Hund metals, a broad…
We address the concomitant metal-insulator transition (MIT) and antiferromagnetic ordering in the novel pyrochlore iridate Eu2Ir2O7 by combining x-ray absorption spectroscopy, x-ray and neutron diffractions and density functional theory…
The atomic and electronic structures of the (001)-Si/(001)-gamma-Al2O3 heterointerface are investigated by first principles total energy calculations combined with a newly developed "modified basin-hopping" method. It is found that all…
The ferromagnetic Heusler alloy $Ni_2MnGa$ had been of major interest in the past few years because of its magnetic properties which can be easily tuned. The $Ni_2MnGa$ Heusler alloys are intermetallic alloy with $L2_1$ structure. Here we…
We present a systematic study of the electronic structure in A-site ordered manganites as function of doping and temperature. The energy dependencies observed with soft x-ray resonant diffraction (SXRD) at the Mn L_{2,3} edges are compared…
Contraction twinning in magnesium alloys leads to new grains that are misoriented from the parent grain by a rotation of 56 deg around the a-axis. The classical theory of deformation twinning does not precise the atomic displacements and…
We present new atomistic models of amorphous silicon (a-Si) and hydrogenated amorphous silicon (a-Si:H) surfaces. The a-Si model included 4096 atoms and was obtained using local orbital density functional theory. By analyzing a slab model…
One of the main characteristics of the new family of two-dimensional crystals of semiconducting transition metal dichalcogenides (TMD) is the strong spin-orbit interaction, which makes them very promising for future applications in…
The superconducting pyrochlore oxide Cd2Re2O7 (Tc = 1 K), which is now considered as a candidate of the spin-orbit-coupled metal, shows an inversion-symmetry-breaking structural transition at Ts1 = 200 K. Ts1 decreases with increasing…
ThCr2Si2-type intermetallic compounds are known to exhibit superelasticity associated with structural transitions through lattice collapse and expansion. These transitions occur via the formation and breaking of Si-type bonds, respectively,…
The molecular structures of the monomeric, pentacoordinated ethylchloroniobium(V) compounds Me3NbCl2 and Me2NbCl3 have been determined by gas electron diffraction (GED)and Density Functional Theory (DFT) calculations, and, for Me3NbCl2, by…
The local structure in high temperature superconductors is nowadays considered a key point for understanding superconductivity mechanism. MgB2 has a well-known simple structure; but its local structure remains quite unexplored. This is due…
Structural and electronic properties of pristine and transition metal doped ZnS monolayer are investigated within the framework of density functional theory. The pristine ZnS monolayer is showing direct band gap of about 2.8 eV. The…