Electric field gradient analysis of RIn 3 and RSn 3 compounds (R = La, Ce, Pr and Nd)
| Autor: | Iftikhar Ahmad, S. Jalali-Asadabadi, Muhammad Shafiq, M. Yazdani-Kachoei |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Materials science
Mechanical Engineering Metals and Alloys Analytical chemistry Charge density 02 engineering and technology General Chemistry 021001 nanoscience & nanotechnology Elementary charge 01 natural sciences Atomic orbital Mechanics of Materials Electric field 0103 physical sciences Mössbauer spectroscopy Materials Chemistry Atomic physics 010306 general physics 0210 nano-technology Relativistic quantum chemistry Anisotropy Electric field gradient |
| Zdroj: | Intermetallics. 91:95-99 |
| ISSN: | 0966-9795 |
| DOI: | 10.1016/j.intermet.2017.08.014 |
| Popis: | In this paper we explore the electronic charge distribution at different atomic sites in the rare-earth intermetallics RIn3 and RSn3 (R = La, Ce, Pr and Nd) using the analysis of the electric field gradients (EFGs) calculated by the FP-LAPW + lo method. The f-state in these compounds makes them strongly correlated systems, therefore the exchange and correlations are treated with GGA + U along with the GGA whereas GGA + SOC is also used to treat the relativistic effects. The calculated EFG values are consistent with the experimental results of the Mossbauer spectroscopy for LaSn3, CeSn3, CeIn3, PrSn3 and NdSn3 and therefore we expect that our calculated values for the remaining compounds will be also consistent with the experimental results. The anisotropy of the charge distribution in the vicinity of a nucleus causes EFG and therefore the orbitals contribution of EFG i.e., V z z p − p , V z z s − d , V z z d − d , V z z p − f and V z z f − f are evaluated for nonmagnetic and AMF phases using GGA, GGA + U and GGA + SOC. |
| Databáze: | OpenAIRE |
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