Electronic properties of hexagonal tungsten monocarbide WC with 3d impurities from first-principles calculations

TL;DR

This study uses first-principles calculations to explore how doping hexagonal tungsten monocarbide (WC) with various 3d transition metals affects its structural, electronic, cohesive, and magnetic properties, revealing potential magnetic behavior.

Contribution

It provides a comprehensive first-principles analysis of 3d metal doping effects on WC's properties, including magnetic characteristics, which was not previously detailed.

Findings

Magnetization observed in W0.875Co0.125C.

Structural and electronic properties vary with different 3d dopants.

Cohesive and formation energies indicate stability of doped compounds.

Abstract

First principles FLAPW- GGA calculations have been performed to predict the structural, electronic, cohesive and magnetic properties for hexagonal WC doped with all 3d metals. The optimized lattice parameters, density of states, cohesive and formation energies have been obtained and analyzed for ternary solid solutions with nominal compositions W0.875M0.125C (where M = Sc, Ti, ..., Ni, Cu). In addition, the magnetic properties of these solid solutions have been examined, and magnetization has been established for W0.875Co0.125C.