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

✍ Scribed by D.V. Suetin; I.R. Shein; A.L. Ivanovskii

Publisher: Elsevier Science
Year: 2009
Tongue: English
Weight: 320 KB
Volume: 404
Category: Article
ISSN: 0921-4526
DOI: 10.1016/j.physb.2008.10.032

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✦ Synopsis

First-principles FLAPW-GGA calculations have been performed to predict the structural, electronic, cohesive and magnetic properties for hexagonal tungsten monocarbide (h-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 W 0.875 M 0.125 C (where M ¼ Sc, TiyNi, Cu). In addition, the magnetic properties of these solid solutions have been examined, and magnetization has been established for W 0.875 Co 0.125 C.

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