Compressibility and structural stability of CeN from experiment and theory. The B1–B2 transition

Abstract The high-pressure structural stability of CeN is investigated by experiment and theory. Experiments are carried out by energy-dispersive X-ray diffraction and synchrotron radiation, using a diamond anvil cell, to a maximum pressure of 77 GPa. The experimental results are in remarkably good agreement with ab initio calculations using the full-potential linear muffin-tin orbital method within the generalized gradient approximation (GGA). The experimental zero pressure bulk modulus is B 0  = 156(3) GPa, the pressure derivative being constrained to B 0 ′ = 4.00. The corresponding calculated data are B 0  = 158.1 GPa and B 0 ′ = 3.3. We report here the first experimental observation of the transformation of CeN from the ambient B1 type crystal structure to the B2 type. The onset of the transition is in the range 65–70 GPa, and the relative volume change at the transition is Δ V / V  = −10.9(3)%. These data compare well with the calculated transition pressure P tr  = 68 GPa and Δ V / V  = −10.8%. Experimentally, the transition is found to be rather sluggish.