Ab initio study of the structural and electronic properties of the complex structures of RuO2

We have studied structural and electronic properties of RuO2 in the two complex structures (rutile and orthorhombic) by means of accurate first principle total energy calculations using the full potential linearized augmented plane wave (FP-LAPW). The calculations are presented within the local-density approximation and the generalized gradient approximation. The orthorhombic (CaCl2-type Pnnm) structure is just a deformation of the rutile (P4(2)/mnm). Until now, considerable work has been performed on the rutile structure; however, no work has been performed on the orthorhombic structure. The structural properties are in good agreement with experiment. Our calculations of the electronic properties have been compared with experiment and previous calculations and a good agreement is found. (C) 2003 Published by Elsevier B.V.