电气与电子系统杂志

Advanced Energy Materials 2019: Charge density distribution as a tool for understanding relationships between structure and properties of thermos electrics - Pascal Boulet - Aix-Marseille University

Abstract

Pascal Boulet

For thirty years thickness useful hypothesis (DFT) has forced itself as an exact quantum technique to examine materials properties from the viewpoint of the charge thickness, which is promptly available from quick figuring’s. In equal, improvements of thickness based descriptors, for example, Bader quantum hypothesis of iotas in atoms (QTAIM) brought new bits of knowledge into materials properties. The thermoelectric properties (TE) can be assessed from joined DFT electronic band structures computations and Boltzmann semi-old style formalism.