Computational studies of thermal transport in functional oxides.

Abstract

This Thesis collects the computational works we have done in the field of condensed matter physics, focused on the thermal transport properties of the Lead Titanate (PbTiO3) and the Zinc Oxide (ZnO), both representative materials of many other insulating functional oxides. The first has been modeled using a second-principles potential, that is, a potential parameterized from first-principles calculations, which captures some quantum effects that can be relevant in the material. We have modeled the second one using the Buckingham's potential, a simple analytical expression that seems to describe the behavior of ZnO in a fairly approximate agreement with experiments.

Date of Award	3 Oct 2019
Original language	English
Supervisor	Jorge Íñiguez (Director), Riccardo Rurali . (Director) & Riccardo Rurali . (Tutor)