First-principle calculations analysis of ELNES splitting for Mn₃O₄ spinels related to atomic local symmetry

Po-Tuan Chen; Chuan-Ming Tseng; Tung-Yuan Yung; Ming-Wen Chu; Cheng-Hsuan Chen; Michitoshi Hayashi

doi:10.1016/j.ultramic.2014.02.002

First-principle calculations analysis of ELNES splitting for Mn₃O₄ spinels related to atomic local symmetry

Ultramicroscopy. 2014 May:140:51-6. doi: 10.1016/j.ultramic.2014.02.002. Epub 2014 Mar 6.

Authors

Po-Tuan Chen¹, Chuan-Ming Tseng², Tung-Yuan Yung³, Ming-Wen Chu¹, Cheng-Hsuan Chen¹, Michitoshi Hayashi⁴

Affiliations

¹ Center for Condensed Matter Sciences, National Taiwan University, Taipei 10617, Taiwan.
² Center for Condensed Matter Sciences, National Taiwan University, Taipei 10617, Taiwan; Institute of Physics, Academia Sinica, Taipei 115, Taiwan.
³ Institute of Nuclear Energy Research, Atomic Energy Council, Executive Yuan, Longtan, Taoyuan 32546, Taiwan.
⁴ Center for Condensed Matter Sciences, National Taiwan University, Taipei 10617, Taiwan. Electronic address: atmyh@ntu.edu.tw.

PMID: 24674811
DOI: 10.1016/j.ultramic.2014.02.002

Abstract

By using a real space multiple scattering method (FEFF code) with a 2 × 2 × 2 cluster model, we investigated the effects of characteristic Jahn-Teller distortion on the electron energy loss near-edge structure (ELNES) of Mn3O4 spinel. In particular, we examined a correlation between the characteristics of the density of state and the ELNES spectral feature as a function of Jahn-Teller distortion. To this end, we introduced a geometrical variation approach to an Mn3O4 cluster model containing both Mn(3+) and Mn(2+) sites. Upon a prominent Jahn-Teller distortion of the Mn(3+)-octahedral site, we resolved the associated spectral features of Mn, comprising three peaks that merged upon increasing the symmetry of octahedral site from tetragonal (D4h) to cubic (Oh). We have also investigated the interplay between the Mn L-edge and corresponding O K-edge spectra.

Keywords: ELNES; FEFF; Jahn–Teller effect; Mn(3)O(4).

Publication types

Research Support, Non-U.S. Gov't