First-Principles Investigation on the Electronic Structure and Stability of In-Substituted ZnFe 2 O 4
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INDIUM (In) is an important rare metal, which has been widely used in optoelectronic devices, transparent electrodes for liquid crystal display, and solar cells.[1,2] Sphalerite present in sulfide ores are the main mineral sources for the Zn and In production.[3] The typically traditional method for extracting In and Zn from sphalerite is based on the roast-leach-electrowinning process. During the complete roasting at 1223 K (950 C), Zn in oxide forms as zincite ZnO and zinc ferrite (ZnFe2O4) exists in the calcine of zinc concentrate.[4] ZnFe2O4 belongs to the normal spinel structure with the spaces group Fd3m. The conventional ZnFe2O4 has a cubic face-centered unit cell. There are 96 interstices including 64 tetrahedral (A) sites and 32 octahedral (B) sites between the 32 O2 ions in the spinel cell; however, only 8 A sites are occupied by Zn2+ ions and 16 B sites are occupied by Fe3+ ions.[5] Due to the complex and adaptive spinel structure of ZnFe2O4, In can easily enters into the crystal lattice of ZnFe2O4 by substitution and form In-substituted ZnFe2O4 under the conditions of high-temperature calcination. However, it JINHUAN YAO, Associate Professor, is with the Guangxi Scientific Experiment Center of Mining, Metallurgy and Environment, College of Chemistry and Bioengineering, Guilin University of Technology, Guilin 541004, P.R. China. Contact e-mail: yaojinhuan@ 126.com YANWEI LI, Professor, is with the College of Chemistry and Bioengineering, Guilin University of Technology. Contact e-mail: [email protected] XUANHAI LI, Professor, is with the School of Chemistry and Chemical Engineering, Guangxi University, Nanning 530004, P.R. China. SHIRU LE, Associate Professor, is with the Natural Science Research Center, Academy of Fundamental and Interdisciplinary Sciences, Harbin Institute of Technology, Harbin 150001, P.R. China. Manuscript submitted September 28, 2013. Article published online March 18, 2014 3686—VOLUME 45A, JULY 2014
is still not very clear about the exact substitution site of In in ZnFe2O4. Additionally, spinel ferrite nanoparticles are of the most attractive functional materials and susceptible to be modified by substituting or adding various ions resulting in novel or enhanced properties.[6] Numerous experimental attempts have revealed that the partial cation substitution with In ions is a quite effective method to enhance the properties of spinel ferrite nanoparticles.[7–9] Maletin et al.[6] reported that the Zn1xInxFe2O4 (0 £ x £ 0.6) nanoparticles exhibit behavior distinct from their bulk counterparts and present an evolution of the structural and physical properties as a function of x. As we know, the properties of a material are related strongly to its crystal and electronic structures. In order to understand the mechanism responsible for the improvement in the properties of ZnFe2O4 after In substitution, it is quite necessary to elucidate the effects of In substitution on the chemical bonding and electronic structure of ZnFe2O4. However, there are no reports on the electronic structure of I
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