Ab initio investigation of the electronic structure of CeRh2Sb2

作者：Matar Samir F^*; Chevalier Bernard; Poettgen Rainer

来源：Chemical Physics Letters, 2012, 537: 48-52.

DOI：10.1016/j.cplett.2012.04.004

The electronic structure and chemical bonding properties of CeRh2Sb2 are provided based on ab initio DFT calculations of the two model forms. The energy results show a stabilization of simple tetragonal ST versus body centered tetragonal BCT. Chemical bonding indicating the strongest interactions within the Rh-Sb substructure in both forms also shows two types of anti-bonding interactions involving antimony (Sb-Sb and Sb-Rh) in BCT. This could be at the origin of the instability of the Sb substructure which becomes defective as observed experimentally. It is also significant for the destabilization of BCT versus ST which presents more bonding like interactions.

• 出版日期2012-6-1