A theoretical investigation of the structural and electronic properties of orthorhombic CaZrO3
作者： I.L.V. Rosa , M.C. Oliveira , M. Assis , M. Ferrer , R.S. André
DOI: 10.1016/J.CERAMINT.2014.10.149
关键词: Raman spectroscopy 、 Crystallography 、 Diffraction 、 Absorption spectroscopy 、 Crystal structure 、 Materials science 、 Zirconium 、 Perovskite (structure) 、 Density of states 、 Orthorhombic crystal system 、 Analytical chemistry
摘要: A CaZrO3 (CZO) powder was prepared by the soft chemical, polymeric precursor method (PPM). The CZO crystalline structure investigated X-ray diffraction (XDR), Retvield Refinament data, Raman spectra and ultraviolet–visible absorption spectroscopy. theoretical study performed using a periodic quantum mechanical calculation (CRYSTAL09 program). model built for consistent with experimental data obtained from structural electronic properties. These results show that material has an orthorhombic gap values of 5.7 eV 6.2 eV, respectively. In this article, we discuss hybridization process oxygen p-orbitals zirconium d-orbitals analyze their band structures density states (partial total).
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