The c/a ratio and z-parameter of B10 phase of CeN as a function of pressure. The vertical line indicates that for pressures ≥200 GPa the optimum value of c/a ratio and the z parameter of B10 phase become 1/√2 and 0.5, respectively.
Enthalpy of B1 and B10 phases relative to that of B2 phase for CeN at various pressures. For pressures ≥200 GPa, the optimum value of axial ratio and z parameter of B10 phase become 1/√2 and 0.5, respectively, indicating that the B10 phase reduces to B2 structure.
Theoretically determined isotherm of CeN. Also shown are experimental data for comparison.
Theoretically calculated elastic constants of CeN single crystal in B1 phase as a function of pressure.
Theoretically determined phonon spectra of CeN in B1 phase at zero pressure. The projected phonon density of states is also plotted in the right side.
Theoretically calculated phonon spectra and projected phonon density of states of CeN in B1, B10, and B2 phases at ∼60 GPa, i.e., around the theoretical B1 → B10 transition pressure.
Theoretically calculated phonon spectra and projected phonon density of states of CeN in B2 phase at ∼225 GPa, i.e., just above the theoretical B10 → B2 transition pressure.
The square of the acoustic phonon frequency at X and (1/2 0 1/2) point in the Brillouin zone of B1 phase and at M point in the Brillouin zone of B2 phase as function of pressure.
The calculated angle dispersive x-ray diffraction of B1, B2, and B10 phases of CeN at ∼75 GPa.
Enthalpy of B1 and B10 phases relative to that of B2 phase for LaN at various pressures.
Optimized c/a ratio and z parameter of B10 phase in LaN. Also plotted the experimental data. 15
Comparison of theoretical and experimental values of equation of state parameters of B1, B10, and B2 phases of CeN at zero pressure.
Elastic constants of CeN for B1 phase at zero pressure.
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