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

$First-principles$ 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 3$d$ - Pd 4$d$ 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 3$d$ 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.

P. Swain, Sanjeev K. Srivastava, Suneel K. Srivastava · 2017