Magyar Tudományos Akadémia
(Kobe University, Japan)
Fermi surfaces in f-electron systems and 3D Peierls transition in a skutterudite
By using a full potential LAPW (FLAPW) method, very accurate Fermi surfaces could be obtained even with an LDA potential. As examples, calculated Fermi surfaces for NbSe2, LaGa2, LaNi2Al5 and USi3 are compared with the de Haas-van Alphen experiments. Then an LDA+U method is introduced to obtain Fermi surface for f-electron systems, where the correlation effect is crucial. An LDA+U calculation has revealed that the Fermi surface for a skutterudite PrRu4P12 has 3D Peierls instability. Therefore, it might be an origin of the metal-insulator transition realized in PrRu4P12. It will be also shown that slight P distortion brings an insulating bandstructure.
2004. szeptember 2. (csütörtök) de. 10:00
I. épület Tanácsterem
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