Calculation of the band structure, total and projected density of states, crystal orbital population analysis (COOP), and Mulliken population analysis were performed for the filled skutterudites YbFe4Sb12, UFe4P12, and ThFe4P12. The calculated energy bands depict a semimetal behavior for YbFe4Sb12 and UFe4P12, and metallic behavior for ThFe4P12. Furthermore, the contributions from each orbital to the total DOS for each compound corroborate these findings. The bonding strength was derived from the COOP analysis between different pairs of atoms, considering nearest neighbor distances between 3.40 and 6.47 Å for YbFe4Sb12, 2.91 and 6.47 Å for UFe4P12, and 2.48 and 5.51 Å for ThFe4P12. Mulliken population analysis suggests ionic behavior for these compounds.
|Physical Review B - Condensed Matter and Materials Physics
|Published - 2003