Variable-cell-shape-based structural optimization applied to calcium nitrides

P. R. Vansant, P. E. Van Camp, V. E. Van Doren, and J. L. Martins
Phys. Rev. B 57, 7615 – Published 1 April 1998
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Abstract

Symmetry corrections are added to a structural optimization at constant pressure in order to preserve the symmetry during the numerical relaxation of a structure. The enthalpy is minimized as a function of the electronic structure, the metric gij, and the atomic positions. For the antiperovskite structures AsNCa3, PNCa3, and BiNCa3 the structural parameters and the band structure are calculated. The results are in good agreement with the available experimental data. For AsNCa3 the pressure dependence of the structural parameters and of the band-gap energy is also discussed. A possible transition from the orthorhombic phase to an eightfold-coordinated cubic phase (SC15) is found at 59 GPa.

  • Received 25 June 1997

DOI:https://doi.org/10.1103/PhysRevB.57.7615

©1998 American Physical Society

Authors & Affiliations

P. R. Vansant, P. E. Van Camp, and V. E. Van Doren

  • Department of Physics, University of Antwerpen (RUCA), Groenenborgerlaan 171, B-2020 Antwerpen, Belgium

J. L. Martins

  • INESC, Rua Alves Redol 9, P-1000 Lisboa CODEX, Portugal
  • Instituto Superior Tecnico, Avenida Rovisco Pais 1, P-1096 Lisboa, Portugal

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Vol. 57, Iss. 13 — 1 April 1998

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