The variations in the atomic and electronic structures as well as the elastic properties of perovskite-type R Rh3 BX (R=Sc, Y, La, and Ce) compounds are understood as a function of X in terms of the changes in the cohesive energy and the covalent and ionic bonding using ab initio calculations. A strong covalent bonding is obtained between B 2p and Rh 4d orbitals in all cases. For R=Ce, f-d hybridization is significant and the Fermi level lies in a pseudogap similar to the case where B is replaced by C, leading to further possibilities of designing such compounds.
|Journal||Applied Physics Letters|
|Publication status||Published - 2007|
ASJC Scopus subject areas
- Physics and Astronomy (miscellaneous)