LiZnN filled-tetrahedral compound: A first-principles study of the electronic, optical and effective mass properties

Highlights: • The nTB-mBJ method gives a significant improvement in the accuracy of the energy gap. • The effective masses for electrons are isotropic, while for holes it was observed anisotropies. • The nTB-mBJ functional is very useful for the calculation of the properties of α-LiZnN. -- Abstract: In the present contribution, first-principles calculation, based on the density functional theory using full-potential linearized augmented plane wave method, is applied to investigate the electronic structure and optical properties of LiZnN filled-tetrahedral compound. It is known that the density functional theory, using the generalized gradient approximation, underestimates the bandgap energy. Therefore, to overcome such difficulty, the regular and non-regular Tran-Blaha modified Becke-Johnson method has been used to obtain more accurate estimations of the compound properties and the bandgap energy. The non-regular Tran-Blaha modified Becke-Johnson method gives a significant improvement in the accuracy of the energy gap, in close agreement with the experimental results. Such a result is used to provide the Luttinger parameters, the dielectric constant and the effective masses. Moreover, an analysis of the electronic band structure and optical properties were carried out.