Calculations of the electric field gradient in hcp metals using the full-potential linear-muffin-tin orbital method
Само за регистроване кориснике
1998
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
In this paper we suggest a new scheme for obtaining the electronic contribution to the electric field gradient (EFG) at the nucleus. The EFG for all hcp metals from Be to Cd is obtained from band structure calculations using the recently developed scheme of full-potential (FP) linear-muffin-tin-orbital (LMTO) formalism in the atomic-sphere approximation (ASA). A comparison with the most accurate full-potential (FP) linear augmented plane wave (LAPW) calculations and experimental values shows very good agreement. According to the investigations presented in this paper, the FP-LMTO-ASA method is probably the best choice presently for the calculation of the EFG in more complicated compounds.
Кључне речи:
electronic structure / hyperfine interactionsИзвор:
Solid State Phenomena, 1998, 61-2, 143-146
DOI: 10.4028/www.scientific.net/SSP.61-62.143
ISSN: 1012-0394
WoS: 000075589100024
Scopus: 2-s2.0-0031639283
Колекције
Институција/група
VinčaTY - JOUR AU - Lalić, Milan V. AU - Popović, Zoran S. AU - Vukajlović, Filip R. PY - 1998 UR - https://vinar.vin.bg.ac.rs/handle/123456789/2173 AB - In this paper we suggest a new scheme for obtaining the electronic contribution to the electric field gradient (EFG) at the nucleus. The EFG for all hcp metals from Be to Cd is obtained from band structure calculations using the recently developed scheme of full-potential (FP) linear-muffin-tin-orbital (LMTO) formalism in the atomic-sphere approximation (ASA). A comparison with the most accurate full-potential (FP) linear augmented plane wave (LAPW) calculations and experimental values shows very good agreement. According to the investigations presented in this paper, the FP-LMTO-ASA method is probably the best choice presently for the calculation of the EFG in more complicated compounds. T2 - Solid State Phenomena T1 - Calculations of the electric field gradient in hcp metals using the full-potential linear-muffin-tin orbital method VL - 61-2 SP - 143 EP - 146 DO - 10.4028/www.scientific.net/SSP.61-62.143 ER -
@article{ author = "Lalić, Milan V. and Popović, Zoran S. and Vukajlović, Filip R.", year = "1998", abstract = "In this paper we suggest a new scheme for obtaining the electronic contribution to the electric field gradient (EFG) at the nucleus. The EFG for all hcp metals from Be to Cd is obtained from band structure calculations using the recently developed scheme of full-potential (FP) linear-muffin-tin-orbital (LMTO) formalism in the atomic-sphere approximation (ASA). A comparison with the most accurate full-potential (FP) linear augmented plane wave (LAPW) calculations and experimental values shows very good agreement. According to the investigations presented in this paper, the FP-LMTO-ASA method is probably the best choice presently for the calculation of the EFG in more complicated compounds.", journal = "Solid State Phenomena", title = "Calculations of the electric field gradient in hcp metals using the full-potential linear-muffin-tin orbital method", volume = "61-2", pages = "143-146", doi = "10.4028/www.scientific.net/SSP.61-62.143" }
Lalić, M. V., Popović, Z. S.,& Vukajlović, F. R.. (1998). Calculations of the electric field gradient in hcp metals using the full-potential linear-muffin-tin orbital method. in Solid State Phenomena, 61-2, 143-146. https://doi.org/10.4028/www.scientific.net/SSP.61-62.143
Lalić MV, Popović ZS, Vukajlović FR. Calculations of the electric field gradient in hcp metals using the full-potential linear-muffin-tin orbital method. in Solid State Phenomena. 1998;61-2:143-146. doi:10.4028/www.scientific.net/SSP.61-62.143 .
Lalić, Milan V., Popović, Zoran S., Vukajlović, Filip R., "Calculations of the electric field gradient in hcp metals using the full-potential linear-muffin-tin orbital method" in Solid State Phenomena, 61-2 (1998):143-146, https://doi.org/10.4028/www.scientific.net/SSP.61-62.143 . .