AgCl: the first silver chloride with rare Ag clusters from an study.

The first diamagnetic semiconducting silver subhalide, AgCl, featuring rare subvalent Ag clusters with 2e-6c bonds, 1D argentophilic dd intercluster interactions and 3D ionic connectivity ensured by Cl atoms has been predicted employing Density Functional Theory. AgCl carries all unique features of Ag so far observed only in selected metal-rich oxides and as such represents an important addition to the discussion of the special bonding properties of silver with a filled d-shell. Having appreciable formation enthalpy and dynamical stability, AgCl should be in principle possible to synthesize as a metastable phase relative to AgCl.

Gigantic work function in layered AgF.

AgF2 is a layered material and a correlated charge transfer insulator with an electronic structure very similar to the parent compounds of cuprate high-TC superconductors. It is also interesting as it is a powerful oxidizer. Here we present a first principles computation of its electronic properties in a slab geometry including its work function for the (010) surface (7.

Raman Activity of Multilayer Phosphorene under Strain.

Using computational tools, we study the behavior of activities of lattice vibrational Raman modes in few-layered phosphorene of up to four layers subjected to a uniaxial strain of -2 to +6% applied in the armchair and zigzag directions. We study both high- and low-frequency modes and find very appreciable frequency shifts in response to the applied strain of up to ≈20 cm. The Raman activities are characterized by A /A activity ratios, which provide very meaningful characteristics of functionalization via layer- and strain-engineering.

Silver route to cuprate analogs.

The parent compound of high-[Formula: see text] superconducting cuprates is a unique Mott insulator consisting of layers of spin-[Formula: see text] ions forming a square lattice and with a record high in-plane antiferromagnetic coupling. Compounds with similar characteristics have long been searched for without success. Here, we use a combination of experimental and theoretical tools to show that commercial [Formula: see text] is an excellent cuprate analog with remarkably similar electronic parameters to [Formula: see text] but larger buckling of planes.

CVD formation of graphene on SiC surface in argon atmosphere.

We investigate the microscopic processes leading to graphene growth by the chemical vapor deposition of propane in an argon atmosphere at the SiC surface. Experimentally, it is known that the presence of argon fastens the dehydrogenation processes at the surface, at high temperatures of about 2000 K. We perform ab initio calculations, at zero temperature, to check whether chemical reactions can explain this phenomenon.

Comparative ab initio study of lattice dynamics and thermodynamics of Fe2SiO4- and Mg2SiO4-spinels.

Lattice dynamics and thermodynamic properties of antiferromagnetic Fe(2)SiO(4)-spinel have been studied using density functional theory. Phonon dispersions are obtained for several hydrostatic pressures up to 20 GPa. They are used to calculate thermodynamic properties within the quasiharmonic approximation.