Band engineering of Co1−xNixS2 with virtual crystal approximation: A first-principles calculations

Abstract

In this paper, we have explored the electronic and magnetic properties of MS2([Formula: see text], Ni) using first-principles calculations. Our data show rather high tunability of the electronic and magnetic properties of the alloy Co[Formula: see text]NixS2[Formula: see text] with the emergence of half-metallicity that persisted up to the intermediate doping concentration. The half-metallic ground state is characterized by large spin polarization at the Fermi level ([Formula: see text]). Beyond the critical doping concentration [Formula: see text], we obtained a metallic solution followed by an antiferromagnetic ground state at a larger doping concentration. This study provides the underlying physics to understand the low-energy Hilbert space and reports the role of the Fermi surface in controlling the electron transport and thus elucidating the anomalous electronic and magnetic behavior of Co[Formula: see text]NixS2.