Open AccessFirst-principles study of the electronic properties of Pd1−xNixTe alloys
Author(s) -
Surender Kumar,
Prabhakar Singh
Publication year - 2020
Publication title -
materials research express
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.383
H-Index - 35
ISSN - 2053-1591
DOI - 10.1088/2053-1591/ab8d62
Subject(s) - condensed matter physics , fermi level , density of states , fermi energy , electronic structure , fermi gas , fermi surface , quasi fermi level , electronic band structure , phonon , materials science , superconductivity , electron , band gap , physics , direct and indirect band gaps , quantum mechanics
We have performed ab-initio electronic structure calculations to investigate the ground state properties of Pd 1− x Ni x Te ( 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 T c show opposite trends with respect to Ni concentration. So, density of states at Fermi level alone is not sufficient to discern the trends in T c . We need to know the phonons and electron-phonon interactions as well, which at the moment are not available.