Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1815102 | Physica B: Condensed Matter | 2007 | 5 Pages |
Abstract
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.
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Condensed Matter Physics
Authors
M. Diviš, J. Peltierová-Vejpravová, J. Rusz, H. Michor, G. Hilscher, P. Blaha, K. Schwarz,