Abstract
The authors use the recursion method to calculate the electric field gradient (EFG) at the nucleus of an Fe atom taken as a substitutional impurity in HCP Zr. The recursion method is used to obtain the local density of states and the occupation number for each d orbital (xy, yz, xz, x2-y2 and 3z2-r2) at the Fe site. Using for the radial part results obtained for atomic Fe, we can calculate (r-3) for each orbital and evaluate the electronic contribution for the EFG. The value of the EFG is not very sensitive to small changes in the parameters used and it agrees well with the experimental results of Verma et al. (1981). The procedure presented here can be used to evaluate the EFG at the nucleus for transition-metal alloys. Since it does not require periodicity, it can be extended to investigate the distribution of EFG at the nucleus in amorphous materials.
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.
