A FIRST PRINCIPLE CALCULATION ON THE STRUCTURAL, MECHANICAL AND ELECTRONIC PROPERTIES OF HALF-HEUSLER ALLOY: HfNiPb

ABSTRACT

Half-Heusler alloys, such as HfNiPb, have been the subject of numerous studies due to their unique structural, mechanical, and electronic properties. These alloys have a tetragonal crystal structure, which is characterized by a high degree of symmetry and an ordered arrangement of atoms. In addition to their mechanical properties, half-Heusler alloys exhibit interesting electronic properties. HfNiPb, for example, has a direct bandgap, making it a suitable material for electronic and optoelectronic applications. It also exhibit high thermoelectric performance, which is the ability to convert heat into electricity and vice versa. The structural, mechanical, and electronic properties of half-Heusler alloy HfNiPb were studied using the first principle calculations with different exchange functional. The density functional theory was employed which was built into the QUANTUM EXPRESSO codes to carry out the calculations in this study. The results from this study were compared with experimental results and other works.