Modak, P.1; K. Verma, Ashok3; Svane, A.4; E. Christensen, N.4; M. Sharma, Surinder3
1 Department of Physics and Astronomy, Faculty of Science, Aarhus University, Aarhus University2 Department of Physics and Astronomy, Science and Technology, Aarhus University3 Bhabha Atomic Research Centre4 Department of Physics and Astronomy, Science and Technology, Aarhus University
Electronic, structural, vibrational and elastic properties of PaN have been studied both at ambient and high pressures, using first principles methods with several commonly used parameterizations of the exchange-correlation energy. The generalized gradient approximation (GGA) reproduces the ground state properties satisfactorily. Under pressure PaN is found to undergo a structural transition from NaCl to the R-3m structure near 58 GPa. The high pressure behavior of the acoustic phonon branch along the (1,0,0) and (1,1,0) directions, and the C44 elastic constant are anomalous, which signals the structural transition. With GGA exchange-correlation, a topological transition in the charge density occurs near the structural transition which may be regarded as a quantum phase transition, where the order parameter obeys a mean field scaling law. However, the topological transition is absent when other exchange-correlation functionals are invoked (local density approximation (LDA) and hybrid functional). Therefore, this constitutes an example of GGA and LDA leading to qualitatively different predictions, and it is of great interest to examine experimentally whether this topological transition occurs.
Journal of Physics: Condensed Matter, 2013, Vol 26, Issue 3