Abstract
Using a first-principles based, magnetic tight-binding total energy model, the magnetization energy and moments are computed for various ordered spin configurations in the high pressure polymorphs of iron (fcc, or γ-Fe, and hcp, or ϵ-Fe), as well as ferromagnetic bcc iron (α-Fe). For hcp an antiferromagnetic spin configuration is more stable than non-magnetic ϵ iron up to about 50 GPa. Accounting for magnetism yields better agreement with the experimental equation of state, in contrast to the non-magnetic equation of state, which is in poor agreement with experiment below 50 GPa. We also studied non-collinear magnetism in γ- and ϵ-Fe. In ϵ-Fe the non-collinear effects are quite small energetically; in its stability field the collinear afmII structure is more stable than all non-collinear structures we explored.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
