Electronic structure and electric field gradient calculations for Hf2Fe intermetallic compounds
Апстракт
Using the first-principles full-potential linear muffin-tin orbital method in the atomic sphere approximation, we have calculated the electronic structure of the intermetallic compound Hf2Fe, and evaluated the electric field gradients (EFGs) at all of the three inequivalent positions (two Hf and one Fe) in its lattice. The-main results extracted from the experimental investigations, concerning the different magnitudes and origins of the EFGs at inequivalent Hf sites, are correctly reproduced. The possible mechanisms of formation of the EFGs at these sites are analysed and discussed.
Извор:
Journal of Physics: Condensed Matter, 1999, 11, 12, 2513-2522
DOI: 10.1088/0953-8984/11/12/006
ISSN: 0953-8984
WoS: 000079586700006
Scopus: 2-s2.0-0012478295
Колекције
Институција/група
VinčaTY - JOUR AU - Lalić, Milan V. AU - Popović, Zoran S. AU - Vukajlović, Filip R. PY - 1999 UR - https://vinar.vin.bg.ac.rs/handle/123456789/2239 AB - Using the first-principles full-potential linear muffin-tin orbital method in the atomic sphere approximation, we have calculated the electronic structure of the intermetallic compound Hf2Fe, and evaluated the electric field gradients (EFGs) at all of the three inequivalent positions (two Hf and one Fe) in its lattice. The-main results extracted from the experimental investigations, concerning the different magnitudes and origins of the EFGs at inequivalent Hf sites, are correctly reproduced. The possible mechanisms of formation of the EFGs at these sites are analysed and discussed. T2 - Journal of Physics: Condensed Matter T1 - Electronic structure and electric field gradient calculations for Hf2Fe intermetallic compounds VL - 11 IS - 12 SP - 2513 EP - 2522 DO - 10.1088/0953-8984/11/12/006 ER -
@article{ author = "Lalić, Milan V. and Popović, Zoran S. and Vukajlović, Filip R.", year = "1999", abstract = "Using the first-principles full-potential linear muffin-tin orbital method in the atomic sphere approximation, we have calculated the electronic structure of the intermetallic compound Hf2Fe, and evaluated the electric field gradients (EFGs) at all of the three inequivalent positions (two Hf and one Fe) in its lattice. The-main results extracted from the experimental investigations, concerning the different magnitudes and origins of the EFGs at inequivalent Hf sites, are correctly reproduced. The possible mechanisms of formation of the EFGs at these sites are analysed and discussed.", journal = "Journal of Physics: Condensed Matter", title = "Electronic structure and electric field gradient calculations for Hf2Fe intermetallic compounds", volume = "11", number = "12", pages = "2513-2522", doi = "10.1088/0953-8984/11/12/006" }
Lalić, M. V., Popović, Z. S.,& Vukajlović, F. R.. (1999). Electronic structure and electric field gradient calculations for Hf2Fe intermetallic compounds. in Journal of Physics: Condensed Matter, 11(12), 2513-2522. https://doi.org/10.1088/0953-8984/11/12/006
Lalić MV, Popović ZS, Vukajlović FR. Electronic structure and electric field gradient calculations for Hf2Fe intermetallic compounds. in Journal of Physics: Condensed Matter. 1999;11(12):2513-2522. doi:10.1088/0953-8984/11/12/006 .
Lalić, Milan V., Popović, Zoran S., Vukajlović, Filip R., "Electronic structure and electric field gradient calculations for Hf2Fe intermetallic compounds" in Journal of Physics: Condensed Matter, 11, no. 12 (1999):2513-2522, https://doi.org/10.1088/0953-8984/11/12/006 . .