Structural, electronic and magnetic properties of ether carbides (Fe3W3C, Fe6W6C, Co3W3C and Co6W6C) from first principles calculations

Details Structural, electronic and magnetic properties of ether carbides (Fe3W3C, Fe6W6C, Co3W3C and Co6W6C) from first principles calculations Structural, electronic and magnetic properties of ether carbides (Fe3W3C, Fe6W6C, Co3W3C and Co6W6C) from first principles calculations

2009-03-31

arxiv.org/abs/0903.5390v1

Physics

Condensed Matter

Materials Science

18 pages, 3 figures

Scientific paper

First-principles FLAPW-GGA calculations have been performed with the purpose to determine the peculiarities of the structural, electronic, magnetic properties and stability for a family of related ether carbides M3W3C and M6W6C (where M= Fe and Co). The geometries of all phases were optimized and their structural parameters, theoretical density, cohesive and formation energies, total and partial densities of states, atomic magnetic moments have been obtained and analyzed in comparison with available theoretical and experimental data.

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