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

作者：Yao, Jinhuan; Li, Xuanhai^*; Li, Yanwei; Le, Shiru

来源：Integrated Ferroelectrics, 2013, 145(1): 17-23.

DOI：10.1080/10584587.2013.788310

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

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.

• 出版日期2013-1-1
• 单位广西大学; 哈尔滨工业大学; 桂林理工大学