Theoretical Study of the Structural, Electronic, and stability properties of LiBeN half-Heusler Compound from DFT Methods.

In this project, the structural, electronic, optical, and stability behaviours of the LiBeN half-Heuslercompound was studied using GGA and HSE exchange correlation functionals. The results show that thiscompound is stable from a dynamic point of view. The calculated electronic band gap also indicates thesemiconducting nature of the compound.

کلیدواژه ها:

Half-Heusler ، electronic structure ، Density functional theory