Crystalline, electronic, and magnetic structures of θ-Fe3C, χ-Fe5C2, and η-Fe2C from first principle calculation

First principle calculations have been performed to study the crystalline, electronic, and magnetic structures of three iron-carbide systems: θ-Fe3C, χ-Fe5C2, and η-Fe2C. The Kohn-Sham equations were solved by applying the full-potential linearized augmented plane wave method. The generalized gradie... View More