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

TL;DR

This study uses first-principles calculations to analyze the structural, electronic, and magnetic properties of ether carbides Fe3W3C, Fe6W6C, Co3W3C, and Co6W6C, providing insights into their stability and characteristics.

Contribution

It offers a comprehensive first-principles analysis of the structural, electronic, and magnetic properties of ether carbides M3W3C and M6W6C, including optimization and comparison with existing data.

Findings

Optimized geometries and structural parameters obtained.

Density of states and magnetic moments analyzed.

Comparison with theoretical and experimental data conducted.

Abstract

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.