Estudio DFT de las Propiedades Estructurales y Electrónicas del X2O (X = Cu; Ag; Au)

Abstract

In this grade work we studied the structural and electronic properties of noble metal oxides X2O (X= Ag, Au, Cu). Starting with a theoretical review of the methods of approach for the solution of multi-electronics atoms, such as Fermi gas non-interacting and interacting, to realize in the theory of functional density (DFT) as a method of approach to the solution of atoms study crystals. Oxides have a structure type cuprite belonging to the space group P n3, it states that the system is at a temperature 0K despising relativistic quantum effects. For the solution of this system is made use of computer code WIEN2k developed by the University of Vienna, which implements the method of the DFT using the approximation of the generalized gradient and method of solution of plane waves increased linearly (LAPW), methodology used to obtain the parameters. Finally, structural and electronic devices such as network parameters, bulk modulus, energy bands, density of states and electronic each crystal density, so it is concluded parameters are presented to the noble metal oxides under the study method are attributed semiconducting properties with significant energy input from the 3d orbitals, 4d and 5d of Cu, Ag and Au, respectively, within the valence bands and metal-oxygen bond between covalent type.