Electronic Band Structure of Ultimately Thin Silicon Oxide on Ru(0001).

Silicon oxide can be formed in a crystalline form, when prepared on a metallic substrate. It is a candidate support catalyst and possibly the ultimately thin version of a dielectric host material for two-dimensional materials and heterostructures. We determine the atomic structure and chemical bonding of the ultimately thin version of the oxide, epitaxially grown on Ru(0001).

Semiclassical transport properties of IrGa: a promising thermoelectric material.

IrGa is an intermetallic compound which is expected to be a metal, but a study on the electronic properties of this material to confirm its metallic character is not available in the literature. In this work, we report for the first time a first-principles density functional theory and semiclassical Boltzmann theory study of the structural, electronic and transport properties of this material. The inclusion of the spin-orbit coupling term is crucial to calculate accurately the electronic properties of this compound.

Adsorption of 3d, 4d, and 5d transition metal atoms on β -Borophene.

We perform an ab initio study of the electronic structure and magnetic properties of 3d, 4d and 5d transition metals (TM) adsorbed on freestanding and Ag(1 1 1)-supported [Formula: see text]-borophene. The stability of TM adsorption is high for all atoms and increases with the period. For the 3d TM adsorption we observed strong exchange effects.