Theory and the Experimental Confirmation of the Local Electronic Structure of the Multiferroic PbVO3, a New Member of PbTiO3 Family, Studied by X-ray Near Edge Absorption Structure: I

Recently, an interesting multiferroic system PbVO 3 [A. A. Belik et al. : Chem. Mater. 17 (2005) 269] has been successfully prepared using a high-pressure and high-temperature technique. The crystallographic features of PbVO 3 were reported. In this note, we concentrate on the theoretical and the experimental X-ray near edge absorption structure (XANES) spectra by considering the K-edge of Vanadium. The tetragonality ( c / a =1.229 at 300 K) of PbVO 3 is the largest in the PbTiO 3 family of compounds. Thus, one is led naturally to examine the effects of the changes in the tetragonality and axial oxygen position on the electronic structure (i.e., XANES spectrum). We study these effects in two ways. At a given temperature, we vary the tetragonality and the axial oxygen position, and quantify the changes in terms of the XANES difference spectrum. Secondly, we compute the XANES spectra at three different temperatures, namely, 90, 300, and 530 K, and quantify the changes in terms of the difference spectrum. We...