Fermi Surfaces of Compensated and Uncompensated Metals: GGA+U+SO Comparative Ab Initio Study
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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.
KeywordsIntermetallics Density functional theory Ab initio calculations Band structure Fermi surfaces
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