Density Functional Theory Investigations on the Structure and Electronic Properties of Normal Spinel ZnFe₂O₄

Abstract

The structure and electronic properties of normal spinel ZnFe₂O₄ have been investigated using density functional theory (DFT) within the generalized-gradient approximation (GGA) and the local density approximation (LDA). The calculation results show that GGA/RPBE with ultrasoft pseudopotential method is a good method in predicting the crystal structures of the normal spinel ZnFe₂O₄. The results also indicate that the normal spinel ZnFe₂O₄ is direct gap semiconductor. There is a very strong hybridization between the Fe 3d state and the O 2p state, and a very strong hybridization between the Zn 3d state and O 2p state. The Zn−O bonds and Fe−O bonds have a covalent character.

Keywords:

• Electronic properties
• ZnFe₂O₄
• density functional theory
• and first− principles calculation

Acknowledgments

This work was financially supported by the National Natural Science Foundation of China (No. 51064002), Guangxi Natural Science Foundation of China (No. 2012jjAA20053), and the Scientific Research Fund of Guangxi Education Department of China (No. 201106LX250 and 201010LX174).