3$d$ - 4$d$ hybridization anomaly in Ni$_x$Pd$_{1-x}$ alloys at quantum critical point

Abstract

First-principles density functional theory computations of electronic structure and local magnetic properties of the non-fluctuating ground state of Ni x Pd 1−x alloy system around its quantum critical point x c = 0.026 have been performed. The density of states at the Fermi energy and certain other parameters characterizing the Ni 3d -Pd 4d hybridization apparently follow power-laws with x similar to that obeyed by the reported ferromagnetic to paramagnetic transition temperature. The width of Pd 4d density of states (DOS) and centroid of Ni 3d DOS show peak-like anomalies in the neighbourhood of x c , and so indicate a possible scenario of the existence of a definite relation between the orbital hybridization and the emergence of quantum fluctuations in the system.