resumo
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 T 3/2 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, 69Ge in Zn, is tentatively analyzed in this context. The possible extension of the present approach to other noncubic s-p metals is envisioned.
palavras-chave
NUCLEAR-QUADRUPOLE INTERACTION; SQUARE ATOMIC DISPLACEMENTS; DEBYE-WALLER FACTORS; THERMAL-EXPANSION; SINGLE-CRYSTALS; HCP METALS; LATTICE-DYNAMICS; HEAT-CAPACITY; ZINC; CADMIUM
categoria
Materials Science; Physics
autores
Haas, H
Grupos
Projectos
CICECO - Aveiro Institute of Materials (UIDB/50011/2020)
CICECO - Aveiro Institute of Materials (UIDP/50011/2020)
Associated Laboratory CICECO-Aveiro Institute of Materials (LA/P/0006/2020)
agradecimentos
The author would like to thank J. G. Correia and V. S. Amaral for critical reading of the manuscript and also J. G. Correia for converting graphical information into digital data. This work was developed within the scope of the project CICECO-Aveiro Institute of Materials, UIDB/50011/2020 (DOI 10.54499/UIDB/50011/2020), UIDP/50011/2020 (DOI 10.54499/UIDP/50011/2020) & LA/P/0006/2020 (DOI 10. 54499/LA/P/0006/2020), financed by national funds through the FCT/MCTES (PIDDAC).