First-principles study of the geometric and electronic structures of Mn-substituted ZnFe2O4. (2nd January 2018)

• Record Type: Journal Article
• Authors: Yao, Jinhuan; Yin, Zhoulan; Li, Yanwei; Le, Shiru
• Is Part Of: Ferroelectrics. Volume 522(2018)
• Page Start: 29
• Page End: 35
• Publication Date: 2018-01-02
• Subjects: First-principles calculation -- electronic properties -- Mn-substituted ZnFe2O4 -- density functional theory; Ferroelectricity -- Periodicals; Ferroelectric crystals -- Periodicals; 537
• DOI: 10.1080/00150193.2017.1391603
• Languages: English
• ISSNs: 0015-0193

Abstract

ABSTRACT: The structure and electronic properties of Mn-substituted ZnFe2 O4 were investigated by the first-principles method based on density functional theory (DFT). After Mn substitution, the unit cell volume of ZnFe2 O4 decreases and the property of ZnFe2 O4 changes from semiconducting character to metallic character. In the Mn−substituted ZnFe2 O4, the strength of O−Mn bond is the strongest of all, next is O−Zn bonds and O−Fe bonds, and all of them have a covalent bond character. After Mn substitution, the strength of O−Fe bonds around Mn atom weakens obviously.