Ab initio study of low-dimensional metallic systems

Abstract

In the present Doctoral Thesis we gather all the research performed by the graduate student Jorge Botana Alcalde. Broadly speaking, the work consisted in the study of the structural, electrical and magnetic properties of a spread of low-dimensional systems, made up with transition metals. We can divide said systems in two categories: ultrathin film of iron and chromium, where the two iron layers are sandwiched around a central chromium layer, and atomic clusters, either made of gold or of an alloy of bismuth and manganese. This work was done using ab initio techniques, i.e. from first principles. In our systems that means to solve the non-relativistic Schrödinger equation for a many-electron system. Our approach to such a complex problem was by means of the density functional theory (DFT), which transforms the many-body problem, considering each electron interacting with every one of the other electrons, to a single-body problem, where each electron interacts only with an effective potential created by the electron density. The implementation of this approach for the calculation of our systems was performed using the deMon (density of Montreal) DFT software.