Abstract

We present a model which allows the calculation of the relaxation rate of magnetic transition-metal surfaces from the variation of the total energy upon atomic displacements. We apply this model to calculate the top-layer relaxation of ferromagnetic Fe(001) and antiferromagnetic Cr(001) surfaces. In the tight-binding scheme the relaxation rate is related to the interatomic Green functions and p-d, p-f, p-g like hopping integrals between neutral atoms. We obtain in both cases a contraction of the top layers and we deduce in a self-consistent way the corresponding magnetic moments. Finally, we discuss the modifications which occur with respect to the paramagnetic case and compare with available experimental results [J. Sokolov et al. Phys. Rev. B 33 (1986) 1397].

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 call

Disclaimer: 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.