1. Determinación AB initio de parámetros de estructura electrónica en óxidos de metales de transición - Bordas Casas, Esther
Summary The theoretic study of electronic structure parameters in transition metal compounds is interesting in solid state chemistry. Many of these parameters are related with magnetism. The magnetic properties of these materials, in particular those of the transition metal oxides, are the basis of a possible technological interest since, for example, some of these doped compounds could be superconductors or feature large magnetorresistences. Because of the important role of these materials, many theoretic works study the electronic structure of transition metal compounds using simple models. Besides the parameters related to magnetism, quantum chemistry can also provide detailed information about spectroscopic parameters. Anderson proposed...
(application/pdf) - 02-feb-2006