Low Temperature Physics: 35, 638 (2009); https://doi.org/10.1063/1.3224723 (14 pages)
Физика Низких Температур: Том 35, Выпуск 8-9 (Август 2009), c. 812-828    ( к оглавлению , назад )

Magnetic-field-induced effects in the electronic structure of itinerant d- and f -metal systems

G.E. Grechnev

B. Verkin Institute for Low Temperature Physics and Engineering of the National Academy of Sciences of Ukraine 47 Lenin Ave., Kharkov 61103, Ukraine
E-mail: grechnev@ilt.kharkov.ua

Received February 17, 2009


A paramagnetic response of transition metals and itinerant d- and f -metal compounds in an external magnetic field is studied by employing ab initio full-potential LMTO method in the framework of the local spin density approximation. Within this method the anisotropy of magnetic susceptibility in hexagonal close-packed transition metals is evaluated for the first time. This anisotropy is owing to the orbital Van Vleck-like paramagnetic susceptibility, which is revealed to be substantial in transition metal systems due to hybridization effects in electronic structure. It is demonstrated, that compounds TiCo, Ni3Al, YCo2, CeCo2, YNi5, LaNi5 and CeNi5 are strong paramagnets close to the quantum critical point. For these systems the Stoner approximation underestimates the spin susceptibility, whereas the calculated field-induced spin moments provided a good description of the large paramagnetic susceptibilities and magnetovolume effects. It is revealed, that itinerant description of hybridized f electrons produces magnetic properties of CeCo2, CeNi5, UAl3, UGa3, USi3 and UGe3 compounds in close agreement with experiment. In the uranium UX3 compounds the strong spin–orbit coupling together with hybridization effects give rise to peculiar magnetic states, where the field-induced spin moments are antiparallel to the external field and the magnetic response is dominated by the orbital contribution.

PACS: 71.20.–b Electron density of states and band structure of crystalline solids;
PACS: 71.20.Be Transition metals and alloys;
PACS: 75.10.Lp Band and itinerant models.

Ключевые слова: electronic structure, itinerant systems, spin susceptibility, orbital paramagnetism.