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First-principles FLAPW-GGA calculations have been performed with the purposeto determine the peculiarities of the structural, electronic, magneticproperties 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 theirstructural parameters, theoretical density, cohesive and formation energies,total and partial densities of states, atomic magnetic moments have beenobtained and analyzed in comparison with available theoretical and experimentaldata.

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