2019/04/30 by Sai Lyu, Walter R. L. Lambrecht · 1 citation
Physics and Astronomy · #cond-mat.mtrl-sci
paper · pdf · doi:10.1016/j.ssc.2019.113664
arxiv created 2019/04/30 · arxiv updated 2019/07/24
We present improved band structure calculations of the Mg-IV-N2 compounds in the quasiparticle self-consistent GW approximation. Compared to previous calculations (Phys. Rev. B 94, 125201 (2016)) we here include the effects of the Ge-3d and Sn-4d semicore states and find that these tend to reduce the band gap significantly. This places the band gap of MgSnN2 in the difficult to reach green region of the visible spectrum. The stability of the materials with respect to competing binary compounds is also evaluated and details of the valence band maximum manifold splitting and effective masses are provided.