Abstract
Band structures and Fermi surfaces of RSn 3 (R= Sc, Y, La, Yb, Lu) nonmagnetic intermetallic compounds have been investigated using the generalized gradient approximation. The spin-orbit coupling (SOC) was included using a full relativistic basis. An attentive study was established on the Fermi region through the band structure with character. The calculations show that the antibonding states formed by R−5d and Sn-5p have an interest role in the superconductivity in RSn 3 systems. GGA + U+SO calculations showed that YbSn 3 is a compensated metal while the rest of the intermetallic compounds RSn 3 (R = Sc, Y, La, and Lu) are uncompensated metals. The Hubbard correction and the spin-orbit coupling are found to be necessary requirements for more understanding of this kind of materials through an accurate description of their electronic structure.
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Dine, K., Zaoui, A., Benidris, A. et al. Fermi Surfaces of Compensated and Uncompensated Metals: GGA+U+SO Comparative Ab Initio Study. J Supercond Nov Magn 29, 2195–2201 (2016). https://doi.org/10.1007/s10948-016-3522-2
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DOI: https://doi.org/10.1007/s10948-016-3522-2