We use the linear muffin-tin orbital formalism, in the atomic sphere approximation, to obtain the electric field gradient (EFG) at the nucleus for metallic Zr and Hf, in the HCP structure. Combined corrections are included in the calculations. To evaluate the importance of relativistic effects, non-relativistic and scalar relativistic calculations were performed. In agreement with experiment, we find that the EFG for Hf is larger than for Zr by a factor of more than 2. We show that this is mainly due to the behaviour of metallic p and d orbitals, which for Hf have comparatively larger values close to the nuclear region. Because Hf and Zr are in the same group of the periodic table, Hf is often used as a probe in perturbed angular correlation experiments, when investigating the EFG for Zr alloys. We use our results to note that, for similar values of orbital occupations, the EFG at a Hf probe is larger than the EFG at a Zr atom placed at the same site.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.
hi@scite.ai
10624 S. Eastern Ave., Ste. A-614
Henderson, NV 89052, USA
Copyright © 2024 scite LLC. All rights reserved.
Made with 💙 for researchers
Part of the Research Solutions Family.