期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 18, 期 27, 页码 6289-6297出版社
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/18/27/012
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The electronic properties of YbRh2Si2 are studied by means of band structure calculations based on the density functional theory within the LDA ( local density approximation), LDA+U, and fully relativistic scheme. The 4f derived bands are studied within a relativistic framework which yields flat and spin orbit split bands, and a correlated band method (LDA+U) that includes correlation corrections. In both cases the uppermost 4f band is located roughly 150 meV below the Fermi energy E-F, and hybridizes weakly with the dispersive Rh 4d bands and a Rh 4d(xy) band that does not disperse perpendicular to the Rh layers. When we applied the fully relativistic scheme, the 4f derived bands split into j = 7/2 and 5/2 excitations due to spin-orbit coupling effects. The f(7/2) multiplet is located much closer to E-F, hybridizing anisotropically with a Rh 4d derived conduction band. This mixing induces a non-integer occupation of the f levels n(f) and hence reveals that YbRh2Si2 is a mixed-valence heavy fermion. The 4f electrons can be delocalized through the hybridization with conduction electrons. And the hybridization between f and conduction d electrons plays a important role in YbRh2Si2. The Fermi surface splits into three different non-touching sheets. There are two tiny cylinder Fermi surfaces around Z points which are from the Rh 4d bands and the larger Fermi surfaces are from the 4f derived bands.
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