Electronic properties of hexagonal tungsten monocarbide WC with 3d impurities from first-principles calculations
Materials Science
2015-05-13 v1 Soft Condensed Matter
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.
Keywords
Cite
@article{arxiv.0903.5387,
title = {Electronic properties of hexagonal tungsten monocarbide WC with 3d impurities from first-principles calculations},
author = {D. V. Suetin and I. R. Shein and A. L. Ivanovskii},
journal= {arXiv preprint arXiv:0903.5387},
year = {2015}
}
Comments
14 pages, 5 figures