Investigation of the compound Hf2Ni: the electronic structure and the electric field gradient
Abstract
The electronic structure and electric field gradient (EFG) of the intermetallic compound Hf2Ni are calculated on the basis of a recently developed first-principles band-structure full-potential (FP) linear-muffin-tin-orbital (LMTO) scheme within the atomic sphere approximation (ASA). The calculated value of the EFG at the I-If sites is in very good agreement with the results obtained by the time-differential perturbed angular correlation (TDPAC) technique used for the experimental study of the EFG at Ta-181 impurity sites in the compound Hf2Ni. The asymmetry parameter eta and the individual contributions to the EFG are discussed. It is shown that various treatments of 4f hafnium electrons have a large influence on the EFG. The formulae for all of the components of the EFG tensor (the contributions from the valence electrons as well as the lattice contribution) are derived and presented also.
Source:
Journal of Physics: Condensed Matter, 1998, 10, 28, 6285-6299
DOI: 10.1088/0953-8984/10/28/010
ISSN: 0953-8984
WoS: 000075047000010
Scopus: 2-s2.0-11544324369
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Institution/Community
VinčaTY - JOUR AU - Lalić, Milan V. AU - Cekić, Božidar Đ. AU - Popović, Zoran S. AU - Vukajlović, Filip R. PY - 1998 UR - https://vinar.vin.bg.ac.rs/handle/123456789/2160 AB - The electronic structure and electric field gradient (EFG) of the intermetallic compound Hf2Ni are calculated on the basis of a recently developed first-principles band-structure full-potential (FP) linear-muffin-tin-orbital (LMTO) scheme within the atomic sphere approximation (ASA). The calculated value of the EFG at the I-If sites is in very good agreement with the results obtained by the time-differential perturbed angular correlation (TDPAC) technique used for the experimental study of the EFG at Ta-181 impurity sites in the compound Hf2Ni. The asymmetry parameter eta and the individual contributions to the EFG are discussed. It is shown that various treatments of 4f hafnium electrons have a large influence on the EFG. The formulae for all of the components of the EFG tensor (the contributions from the valence electrons as well as the lattice contribution) are derived and presented also. T2 - Journal of Physics: Condensed Matter T1 - Investigation of the compound Hf2Ni: the electronic structure and the electric field gradient VL - 10 IS - 28 SP - 6285 EP - 6299 DO - 10.1088/0953-8984/10/28/010 ER -
@article{ author = "Lalić, Milan V. and Cekić, Božidar Đ. and Popović, Zoran S. and Vukajlović, Filip R.", year = "1998", abstract = "The electronic structure and electric field gradient (EFG) of the intermetallic compound Hf2Ni are calculated on the basis of a recently developed first-principles band-structure full-potential (FP) linear-muffin-tin-orbital (LMTO) scheme within the atomic sphere approximation (ASA). The calculated value of the EFG at the I-If sites is in very good agreement with the results obtained by the time-differential perturbed angular correlation (TDPAC) technique used for the experimental study of the EFG at Ta-181 impurity sites in the compound Hf2Ni. The asymmetry parameter eta and the individual contributions to the EFG are discussed. It is shown that various treatments of 4f hafnium electrons have a large influence on the EFG. The formulae for all of the components of the EFG tensor (the contributions from the valence electrons as well as the lattice contribution) are derived and presented also.", journal = "Journal of Physics: Condensed Matter", title = "Investigation of the compound Hf2Ni: the electronic structure and the electric field gradient", volume = "10", number = "28", pages = "6285-6299", doi = "10.1088/0953-8984/10/28/010" }
Lalić, M. V., Cekić, B. Đ., Popović, Z. S.,& Vukajlović, F. R.. (1998). Investigation of the compound Hf2Ni: the electronic structure and the electric field gradient. in Journal of Physics: Condensed Matter, 10(28), 6285-6299. https://doi.org/10.1088/0953-8984/10/28/010
Lalić MV, Cekić BĐ, Popović ZS, Vukajlović FR. Investigation of the compound Hf2Ni: the electronic structure and the electric field gradient. in Journal of Physics: Condensed Matter. 1998;10(28):6285-6299. doi:10.1088/0953-8984/10/28/010 .
Lalić, Milan V., Cekić, Božidar Đ., Popović, Zoran S., Vukajlović, Filip R., "Investigation of the compound Hf2Ni: the electronic structure and the electric field gradient" in Journal of Physics: Condensed Matter, 10, no. 28 (1998):6285-6299, https://doi.org/10.1088/0953-8984/10/28/010 . .