The density functional theory with generalized gradient approximation has been used to investigate the electronic structure of gadolinium pyrochlore A2Zr2O7 (A=Gd, Nd) ceramic synthesized in polycrystalline form by solid state reaction. Structural characterization of the compound was done through X-ray diffraction (XRD) followed by Rietveld analysis of the XRD pattern. The Zr-K edge X-ray absorption (XAFS) spectra of A2Zr2O7 (A=Gd, Nd) were analysed together with those Zr-foil, which was used as reference compounds. X-ray photoemission spectroscopy (XPS), X-ray absorption near edge structure (XANES) and extended X-ray absorption fine structure (EXAFS) for A2Zr2O7 (A=Gd, Nd) has been employed to obtain quantitative structural information on the Zr-local environment. The band gap is estimated using UV-Vis spectroscopy. The crystal structure is face centered cubic, space group being Fd-3m (No. 227). The total energies in this work were calculated using the generalized gradient approximation to DFT plus on-site repulsion (U) method.
@article{arxiv.1907.00414,
title = {Electronic properties of A2Zr2O7 (A= Gd, Nd) ceramic},
author = {Algama Masud and A. K. Himanshu and Ratnesh Pandey and J. Lahiri and Nisith Das and Bijay K Singh and Kaustava Bhattacharyya and Ravi Kumar and A. K. Tyagi},
journal= {arXiv preprint arXiv:1907.00414},
year = {2019}
}