Pascal Boulet
Aix-Marseille University, France
Title: Charge density distribution as a tool for understanding relationships between structure and properties of thermoelectrics
Biography
Biography: Pascal Boulet
Abstract
For three decades density-functional theory (DFT) has imposed itself as an accurate quantum method to investigate materials properties from the perspective of the charge density, which is readily accessible from fast calculations. In parallel, developments of density-based descriptors such as Bader’s quantum theory of atoms in molecules (QTAIM) brought new insights into materials properties. The thermoelectric properties (TE) can be evaluated from combined DFT electronic band structures calculations and Boltzmann’s semi-classical formalism. It is well known that TE properties may be significantly affected by structure modifications such as doping, nano-structuring or strains application. In this lecture author will present results of TE properties calculations performed on modified materials and their relationships with the perturbations induced by these modifications on the electronic band structure and on the crystal atomic structure and bonding network investigated using Bader’s theory of atoms in molecules.
Figure: Electron density laplacian between two atoms in resonant interaction