The electronic structure and crystal field of RPt3Si (R = Pr, Nd, Sm) compounds
2007 (English)In: Physica. B, Condensed matter, ISSN 0921-4526, Vol. 400, no 1-2, 114-118 p.Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2007. Vol. 400, no 1-2, 114-118 p.
RPt3Si intermetallic compounds, band-structure calculations, crystal field
IdentifiersURN: urn:nbn:se:uu:diva-142932DOI: 10.1016/j.physb.2007.06.025ISI: 000250803000021OAI: oai:DiVA.org:uu-142932DiVA: diva2:388575