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Variable-cell-shape-based structural optimization applied to calcium nitrides
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DOI：10.1103/PhysRevB.57.7615.png)
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摘要
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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 g(ij), 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.
Keyword:
MOLECULAR-DYNAMICS METHOD
MGSIO3 PEROVSKITE
HIGH-PRESSURES
SIMULATIONS
CRYSTAL