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

摘要

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 eta 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.