M. Divis, J. Peltierová-Vejpravová, J. Rusz, H. Michor, G. Hilscher, P. Blaha, K. Schwarz:
"The electronic structure and crystal field of RPt3Si (R=Pr, Nd, Sm) compounds";
Physica B: Condensed Matter,
The electronic structure and crystal field of RPt3Si (R=Pr, Nd, Sm) compounds
M. Divis a, Corresponding Author Contact Information, E-mail The Corresponding Author, J. Peltierová-Vejpravováa, J. Rusz b, H. Michor c, G. Hilscher c, P. Blaha d and K. Schwarz d
aDepartment of Condensed Matter Physics, Faculty of Mathematics and Physics, Charles University, Ke Karlovu 5, 121 16 Prague 2, Czech Republic
bDepartment of Physics, Uppsala University, Box 530, S 751 21 Uppsala, Sweden
cInstitute of Solid State Physics, Vienna University of Technology, A 1040 Vienna, Austria
dInstitute of Materials Chemistry, Vienna University of Technology, Getreidemarkt 9/165-TC, A 1060 Vienna, Austria
Received 27 June 2007; accepted 27 June 2007. Available online 5 July 2007.
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.
RPt3Si intermetallic compounds; Band-structure calculations; Crystal field
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