Density Functional Theory Calculations of III-N Based Semiconductors with mBJLDA

GÜREL H. H., Akinci O., Ünlü H.

32nd International Physics Congress of Turkish-Physical-Society (TPS), Bodrum, Turkey, 6 - 09 September 2016, vol.1815 identifier identifier

  • Publication Type: Conference Paper / Full Text
  • Volume: 1815
  • Doi Number: 10.1063/1.4976477
  • City: Bodrum
  • Country: Turkey
  • Istanbul Technical University Affiliated: Yes


In this work, we present first principles calculations based on a full potential linear augmented plane-wave method (FP-LAPW) to calculate structural and electronic properties of III-V based nitrides such as GaN, AlN, InN in a zinc-blende cubic structure. First principles calculation using the local density approximation (LDA) and generalized gradient approximation (GGA) underestimate the band gap. We proposed a new potential called modified Becke-Johnson local density approximation (MBJLDA) that combines modified Becke-Johnson exchange potential and the LDA correlation potential to get better band gap results compared to experiment. We compared various exchange-correlation potentials (LSDA, GGA, HSE, and MBJLDA) to determine band gaps and structural properties of semiconductors. We show that using MBJLDA density potential gives a better agreement with experimental data for band gaps III-V nitrides based semiconductors.