First Principles Study of High-Pressure Phases of ScN


  • R. Yagoub Laboratory of Plasma Physics, Materials, Conductors, and Their Applications (LPPMCA)
  • H. Rekkab Djabri Laboratory of Micro- and Nanophysics (LaMiN), National Polytechnic School of Oran
  • S. Daoud Laboratory of Materials and Electronic Systems, Faculty of Sciences and Technology, Mohamed El Bachir El Ibrahimi University of Bordj BouArreridj
  • N. Beloufa Laboratory of Micro- and Nanophysics (LaMiN), National Polytechnic School of Oran
  • M. Belarbi Laboratory of Micro- and Nanophysics (LaMiN), National Polytechnic School of Oran
  • A. Haichour Laboratory of Micro- and Nanophysics (LaMiN), National Polytechnic School of Oran
  • C. Zegadi Laboratory of Micro- and Nanophysics (LaMiN), National Polytechnic School of Oran
  • S. Louhibi Fasla Laboratory of Micro- and Nanophysics (LaMiN), National Polytechnic School of Oran



FP-LAPW, scandium nitride, phase transition, GGA, electronic structure


We report the results of first-principles total-energy calculations for structural properties of scandium nitride (ScN) semiconductor compound in NaCl-type (B1), CsCl-type (B2), zincblende-type (B3), wurtzite-type (B4), NiAs-type (B81), CaSi-type (Bc), B-Sn-type (A5), and CuAu-type (L10) structures. Calculations have been performed with the use of the all-electron full-potential linearized augmented plane wave FP-LAPW method based on density-functional theory (DFT) in the generalized gradient approximation (GGA) for the exchange correlation energy functional. We predict a new phase transition from the most stable cubic NaCl-type structure (B1) to the B-Sn-type one (A5) at 286.82 GPa with a direct band-gap energy of about 1.975 eV. Our calculations show that ScN transforms from the orthorhombic CaSi-type structure (Bc) to A5 at 315 GPa. In agreement with earlier ab initio works, we find that B1 phase transforms to Bc, L10, and B2 structures at 256.27 GPa, 302.08 GPa, and 325.97 GPa, respectively. The electronic structure of A5 phase shows that ScN exhibits a direct band-gap at X point, with Eg of about 1.975 eV.


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How to Cite

Yagoub, R., Rekkab Djabri, H., Daoud, S., Beloufa, N., Belarbi, M., Haichour, A., Zegadi, C., & Louhibi Fasla, S. (2021). First Principles Study of High-Pressure Phases of ScN. Ukrainian Journal of Physics, 66(8), 699.



Plasma physics