Electronic Structures of the Filled Tetrahedral SemiconductorLiMgN with a Zincblende-Type Structure

An ab initio method with mixed-basis norm-conserving non-local
pseudo-potentials has been employed to investigate the electronic structures of LiMgN. The band structure, electronic density of states and charge density contour plot of LiMgN are also presented. By the calculation, we have found that LiMgN with a zinc-blende-type structure was an indirect gap semiconductor, and the value of indirect (Γ - X) energy band gap under the local density approximation was 2.97 eV. In addition, the strong covalent character for Li-N and Mg-N has also been found in LiMgN.