Electronic structure and equation of state of PdO₂ from ab initio

Samir F. Matar (1) , Gérard Demazeau (1) , Manfred H. Möller (2) , Rainer Pöttgen (2)

1 ICMCB - Institut de Chimie de la Matière Condensée de Bordeaux
2 Institut für Anorganische und Analytische Chemie

The electronic band structure and chemical bonding properties of rutile type PdO₂ are calculated in the context of the difficulties encountered for its synthesis. They are provided based on ab initio determination of the lattice parameters and energy-volume equation of state leading to a metallic behavior within the ground state rutile structure.

Domaines: Matériaux

Samir F. Matar, Gérard Demazeau, Manfred H. Möller, Rainer Pöttgen. Electronic structure and equation of state of PdO₂ from ab initio. Chemical Physics Letters, 2011, 508 (4-6), pp.215-218. ⟨10.1016/j.cplett.2011.04.054⟩. ⟨hal-00594779⟩