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

In this paper, we have explored the electronic and magnetic properties of MS2(M=Co, Ni) using first-principles calculations. Our data show rather high tunability of the electronic and magnetic properties of the alloy Co1-xNixS2(0.0 <= x <= 1.0) 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 (E-F). Beyond the critical doping concentration x similar to 0.6, 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 Co1-xNixS2.

Automated summary

In this paper, the electronic and magnetic properties of MS2(M=Co, Ni) were investigated using first-principles calculations. The results show that the electronic and magnetic properties of Co1-xNixS2(0.0 <= x <= 1.0) alloy can be significantly tuned, and half-metallicity can be observed at intermediate doping concentrations. The study provides insights into the low-energy Hilbert space and highlights the role of the Fermi surface in controlling electron transport and explaining the anomalous electronic and magnetic behavior of Co1-xNixS2.