AbstractsEngineering

Structure Property and Prediction of Novel Materials using Advanced Molecular Dynamics Techniques: Novel Carbons, Germaniums and High-Performance Thermoelectrics

by Daniele Selli




Institution: Technische Universität Dresden
Department: Fakultät Mathematik und Naturwissenschaften
Degree: PhD
Year: 2014
Record ID: 1099775
Full text PDF: http://nbn-resolving.de/urn:nbn:de:bsz:14-qucosa-150244


Abstract

By means of advanced molecular dynamic techniques, we predict the stability of novel materials based on carbon, germanium and PbSe. This topological solutions have been studied and characterised at a DFT/DFTB level of theory and interesting optical, mechanical, electronic and heat transport properties have been pointed out.