The EFG at sp-impurities in Zn and Cd—a new (final?) look

Haas, H.; Correia, J. G.

doi:10.1007/s10751-010-0212-5

Hyperfine Interact

2010

DOI: 10.1007/s10751-010-0212-5

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The EFG at sp-impurities in Zn and Cd—a new (final?) look

H. Haas

J. G. Correia

Abstract: The electric field gradients (EFG) at the impurities Ni-Kr and Pd-Xe in the hcp metals Zn and Cd were calculated with the density functional code WIEN2k. Supercells with up to 150 atoms were used, resulting in a very good description of the available experimental data. Typical errors are 5-10%, with exceptions for Ag and Sb in Zn and for I in Zn and Cd, where a remeasurement is urged. The previously proposed systematic trend with positive EFG values for the first five impurity elements in every series and nega… Show more

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Temperature dependence of electric-field gradient in Zn and Cd: Replacing the T3/2 law

Haas

2024

Phys. Rev. B

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The existing experimental data for the temperature dependence of the nuclear quadrupole interaction in Zn and Cd have been accounted for by considering reanalyzed data for structure and vibrational amplitude as a function of temperature, in combination with density functional calculations of the electric-field gradient (EFG) variation due to the structure change. For Zn the complex EFG temperature effect, previously unexplained, can be fully reproduced, while for Cd it is shown that the apparent agreement with an earlier proposed universal temperature dependence as proportional to T3/2 is due to a combination of structural and vibrational contributions. It is demonstrated that for Zn, in particular, the resulting EFG at 0 K, including the now directly calculated shift due to zero-point vibrations, and the subsequently obtained nuclear quadrupole moments, can be considerably different when taking the present revised analysis and all experimental data into account. As an additional example also one impurity system, Ge69 in Zn, is tentatively analyzed in this context. The possible extension of the present approach to other noncubic s−p metals is envisioned. Published by the American Physical Society 2024

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Temperature dependence of electric-field gradient in Zn and Cd: Replacing the T3/2 law

Haas

2024

Phys. Rev. B

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Half-century old Berkeley idea now finding missing links of nuclear quadrupole moments

Haas

2022

Journal of Vacuum Science &Amp; Technology A

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There are basically two ways to determine precision values for nuclear quadrupole moments (Q): measurements for stable or reasonably long-lived (mostly ground) states by atomic and molecular spectroscopy and measurements for much shorter-lived excited states using nuclear condensed-matter techniques like Mössbauer or perturbed-angular distribution and correlation (PAC) spectroscopy. In all cases, the direct experimental result is the product of the electric-field gradient (EFG) at the nuclear site with Q. The EFG for atomic and simple molecular systems can now mostly be calculated by theory with good accuracy, while the present status of density functional calculations of solid-state systems used for short-lived excited states limits the accuracy, generally to a 10%–20% level. Thus, the EFG of at least one matrix where data for exited states exist must be calibrated by measuring a ground state with known Q using magnetic or quadrupole resonance. This procedure is obviously not applicable to elements having no stable isotope with I > 1/2. For Cd, the problem has now been overcome using a concept proposed in Berkeley half a century ago, measuring isolated free Cd (and Hg) molecules with PAC. A similar project for Pb ongoing at ISOLDE/CERN is sketched, as well as a related one for Sn.

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The EFG at sp-impurities in Zn and Cd—a new (final?) look

Cited by 2 publications

References 13 publications

Temperature dependence of electric-field gradient in Zn and Cd: Replacing the T3/2 law

Temperature dependence of electric-field gradient in Zn and Cd: Replacing the T3/2 law

Half-century old Berkeley idea now finding missing links of nuclear quadrupole moments

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