Hello Dr. Fabien Tran and Dr. Peter Blaha. Greetings from hyperfine interactions laboratory ( https://www.researchgate.net/lab/Artur-Wilson-Carbonari-Lab) at Brazil. Our group has performed PAC measurements in Nickel nanoparticles. And I'd like to improve our "transferred magnetic hyperfine field" predictions. As first noticed by Blügel and emphasized By Pavel Novak ( https://doi.org/10.1103/PhysRevB.67.140403): "The calculated hyperfine field in special cases when contact hyperfine field (Bc) is dominated by the transferred hyperfine interaction. The Bc originates mainly from the spin polarization of Cu 4s valence states via interactions with the magnetic neighbors! it can be concluded that the underestimation of Bc results mainly from the on-site contribution of the 1s, 2s, and 3s core states to the contact hyperfine field, reflecting serious inadequacy of LSDA for the core states".
Em ter., 17 de nov. de 2020 às 13:49, Wanderson Lobato Ferreira < wlferre...@usp.br> escreveu: > Dear users, how to apply the SIC of Lundin and Eriksson (LE-SIC) or of > Perdew and Zunger (PZ-SIC) to the core states. >
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