INSTITUTO DE FISICA LA PLATA
Unidad Ejecutora - UE
congresos y reuniones científicas
First Principles approach to the study of the electric conductivity in TeO2- based glasses
R.E. ALONSO; M.A. TAYLOR; E. SCHULZ; C. S. TERNY; M. FRECHERO
Workshop; 6th Workshop on Novel Methods for Electronic Structure Calculations; 2015
The calculations of the electrical properties in disordered systems are a challenge for any model that attempts to predict the electronic and ionic mobility. While the latter can be modeled by means of molecular dynamics with different degrees of sophistication, the electron mobility bring us squarely to the problem of quantum approach to complexity, especially in systems without symmetries or periodic properties. In this presentation we show an analysis based on first principles of both components of the conductivity, trying to explain its complex behavior in glassy systems based on tellurium oxide and vanadium oxide. We carry out molecular dynamics together with the study of the density of states of the electronic system as it evolves at finite temperature. Depending on the obtained configurations, we analyze the short and medium range order of the cations, the dynamics of the coordination and the structural units, in order to relate the cation and electronic mobility.