FIRST PRINCIPLE CALCULATION OF STRUCTURAL, ELECTRONIC, MECHANICAL AND VIBRATIONAL PROPERTIES OF HALF HEUSLER TOPOLOGICAL INSULATOR YAuPb

ABSTRACT

In this study, the first-time calculation of the mechanical properties of YAuPb is presented to the best of my knowledge. The structural, electronic, and vibrational properties have been studies as well. Previous studies have been carried out on these properties and this study is in close agreement with them. This study employs density functional theory (DFT); to determine the structural properties, to calculate the electronic band structure and density of states, investigate mechanical properties (such as bulk modulus, elastic constants), study the vibrational properties (phonon dispersion curve). The electronic property revealed the material to be a zero-band gap material confirming it as a topological insulator. The mechanical property revealed that it is a material that is ductile and its phonon dispersion curve showed it to be dynamically stable. YAuPb has been proved to be a topological insulator that is ductile and dynamically stable.