Ebrahim Nemati-Kande - Department of Physical Chemistry, Faculty of Chemistry, Urmia University, Urmia, Iran.
Farzaneh Hosseini - Department of Physical Chemistry, Faculty of Chemistry, Urmia University, Urmia, Iran.
Sima Mahmoudi - Department of Physical Chemistry, Faculty of Chemistry, Urmia University, Urmia, Iran.b Department of Physics, Faculty of Sciences, Urmia University, Urmia, Iran.

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.

Half-Heusler; electronic structure; Density functional theory