Quasiparticle self-consistent GW band structures of Mg-IV-N2 compounds: The role of semicore d states

@article{Lyu2019QuasiparticleSG,
  title={Quasiparticle self-consistent GW band structures of Mg-IV-N2 compounds: The role of semicore d states},
  author={Sai Lyu and Walter R. L. Lambrecht},
  journal={Solid State Communications},
  year={2019}
}
Abstract 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… Expand
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