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

  title={Structural, electronic and magnetic properties of $\eta$ carbides (Fe3W3C, Fe6W6C, Co3W3C and Co6W6C) from first principles calculations},
  author={D. V. Suetin and I R Shein and Alexander L. Ivanovskii},
  journal={Physica B-condensed Matter},
Magnetic susceptibility of η-carbide-type molybdenum and tungsten carbides and nitrides
We synthesized a series of molybdenum and tungsten η-carbide-type compounds and measured their magnetic susceptibility χ. Although the enhancement of χ was observed in several compounds, apparent
Itinerant Electron Metamagnetism in $\eta$-Carbide-Type Compound Co3Mo3C
We report the magnetic properties of the cobalt molybdenum η-carbide-type compounds Co 3 Mo 3 C and Co 3 Mo 3 N. The magnetic susceptibility χ of Co 3 Mo 3 C shows a Curie–Weiss temperature
Geometric frustration in the stella quadrangula lattice and metamagnetism in Fe3Mo3N
η-carbide-type transition-metal compounds, which include the stella quadrangula lattice, are good candidates for testing the geometric frustration in the itinerant electron magnet. The broad peak


Electronic structure and chemical bond in carbides crystallizing in the Fe-W-C system
The electronic energy structure of MC, M6C, and M12C carbide systems and iron martensite in the absence of spin polarization was studied by the local coherent potential method using the cluster
Effect of metal and carbon vacancies on the band structure of hexagonal tungsten carbide
The band structure of hexagonal tungsten carbide (β-WC) containing vacancies in metal and carbon sublattices is investigated within the first-principles full-potential linear muffin-tin orbital
Synthesis and characterization of Fe6W6C by mechanical alloying
The properties of the double iron and tungsten carbide prepared by mechanical alloying technique (MA) from elemental powders are reported. The samples were milled for 1, 3, 5, 10, 15, 20, 25 and 30
Total energies and bonding for crystallographic structures in titanium-carbon and tungsten-carbon systems.
  • Price, Cooper
  • Materials Science, Chemistry
    Physical review. B, Condensed matter
  • 1989
A full-potential linearized muffin-tin orbital calculation is presented of titanium-carbon systems in a variety of crystallographic forms, and two one-electron states are found to play a similar role in determining the structural characteristics in these systems.
Elastic and electronic properties of hexagonal and cubic polymorphs of tungsten monocarbide WC and mononitride WN from first‐principles calculations
We have performed accurate ab‐initio total energy calculations using the full‐potential linearized augmented plane wave (FP‐LAPW) method with the generalized gradient approximation (GGA) for the