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Electronic, structural, vibrational and elastic properties of PaN have beenstudied both at ambient and high pressures, using first principles methods withseveral commonly used parameterizations of the exchange-correlation energy. Thegeneralized gradient approximation (GGA) reproduces the ground state propertiessatisfactorily. Under pressure PaN is found to undergo a structural transitionfrom NaCl to the R-3m structure near 58 GPa. The high pressure behavior of theacoustic phonon branch along the (1,0,0) and (1,1,0) directions, and the C44elastic constant are anomalous, which signals the structural transition. WithGGA exchange-correlation, a topological transition in the charge density occursnear the structural transition which may be regarded as a quantum phasetransition, where the order parameter obeys a mean field scaling law. However,the topological transition is absent when other exchange-correlationfunctionals are invoked (local density approximation (LDA) and hybridfunctional). Therefore, this constitutes an example of GGA and LDA leading toqualitatively different predictions, and it is of great interest to examineexperimentally whether this topological transition occurs.

Structural, Vibrational, Elastic and Topological Properties of PaN Under Pressure