Elastic properties of Heusler alloys by ab initio theory and lattice dynamics of graphene

Abstract: This study investigates elastic properties and lattice dynamics of promising compounds such as Heusler alloys and 2D graphene using Density Functional Theory (DFT). Simulations have been done in the software Quantum Espresso (Q.E) to produce a good model for the different solids. The lattice dynamics and elastic properties have been compared to experimental data where possible. In conclusion, the systems are stable and provide good candidates for future applications.