Formula omitted] hybridization anomaly in [formula omitted] 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 NixPd1−x alloy system around its quantum critical point xc=0.026 have been performed. The density of states at the Fermi energy and certain other parameters characterizing the Ni3d−Pd4d 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 xc, 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.