First-principles study of the electronic properties of Pd1−xNixTe alloys

Abstract

We have performed ab-initio electronic structure calculations to investigate the ground state properties of Pd1−xNixTe (x = 0.0–0.20) alloys. The PdTe and all of its alloys are paramagnetic metals. For low concentrations, the band structure remains almost unchanged and at higher concentrations, a strong redistribution of spectral weights is observed. The most striking feature of the band structure is that the bands around the Fermi energy remain almost unchanged. The calculated Fermi surfaces are remarkably robust against disorder, strongly three-dimensional and have no or negligible nesting. The density of states at Fermi energy increases monotonically with concentration (x). Although the contribution of Ni to the density of states at Fermi energy is increasing continuously yet, Pd and Te dominate the density of states at Fermi energy. The density of states at Fermi energy and superconducting transition temperature Tc show opposite trends with respect to Ni concentration. So, density of states at Fermi level alone is not sufficient to discern the trends in Tc. We need to know the phonons and electron-phonon interactions as well, which at the moment are not available.