The electronic structure and crystal field of RPt3Si (R = Pr, Nd, Sm) compounds

• First-principles calculations based on density-functional theory (DFT) were performed on RPt3Si (R = Pr, Nd, Sm) for the first time. The electronic density of states (DOS) and bonding properties were studied using relativistic full-potential APW plus local orbitals calculations. The crystal-field (CF) splitting was derived for NdPt3Si and SMPt3Si by fitting the temperature-dependent magnetic susceptibility. The starting estimate of the CF parameters for fitting procedure was obtained from first-principles calculations based on DFT.

Ämnesord

NATURVETENSKAP  -- Fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences (hsv//eng)

Nyckelord

RPt3Si intermetallic compounds

band-structure calculations

crystal field

Physics

Fysik

Publikations- och innehållstyp

ref (ämneskategori)

art (ämneskategori)