Chemical Physics Letters, Vol.508, No.4-6, 215-218, 2011
Electronic structure and equation of state of PdO2 from ab initio
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. (C) 2011 Published by Elsevier B. V.