Structural and electronic features of BaIrO3 causing the simultaneous occurrence of weak ferromagnetism and charge density wave formation

The ferromagnetic transition of BaIrO3 at 175 K is accompanied by charge density wave formation [Solid State Commun. 113 (2000) 657]. We examined the probable cause for this observation on the basis of tight-binding band electronic structure calculations for BaIrO3. In support of the experimental observation, our calculations show that BaIrO3 should be regarded as a weakly localized metal above 175 K, its t(2g)-block band density of states has a sharp peak at the Fermi level, and its Fermi surfaces have partially nested pieces. (C) 2001 Published by Elsevier Science Ltd.