The Electronic Structure of Structurally Strained Mn3O4 Postspinel and the Relationship with Mn3O4 Spinel

Shigeto Hirai, Yosuke Goto, Yuki Sakai, Atsushi Wakatsuki, Yoichi Kamihara, Masanori Matoba

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Abstract

We report the electronic structure of Mn3O4 postspinel for the first time. In contrast with Mn3O4 spinel, Mn3O4 postspinel adopts a CaMn2O4-type structure with a built-in strain. We conducted both optical measurements and ab initio calculations, and systematically studied the electronic band structures of both the postspinel and spinel Mn3O4 phases. The theoretical electronic structure of Mn3O4 postspinel is consistent with the optical absorption spectra, and both Mn3O4 postspinel and spinel display characteristic band-splitting of the conduction band. The band gap of the postspinel phase is 0.9-1.3 eV smaller than that of the spinel phase. This difference can be explained by the lowering of Mn3+ 3d eg level related to the built-in strain of the postspinel structure. The Mn 3d t2g and O 2p form antibonding orbitals situated at the conduction band with higher energy.

Original languageEnglish
Article number114702
JournalJournal of the Physical Society of Japan
Volume84
Issue number11
DOIs
Publication statusPublished - 2015 Nov 15

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ASJC Scopus subject areas

  • Physics and Astronomy(all)

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