title: First-principle calculations analysis of ELNES splitting for Mn₃O₄ spinels related to atomic local symmetry.
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.
authors.affiliation: Center for Condensed Matter Sciences, National Taiwan University, Taipei 10617, Taiwan.
authors.forename: Po-Tuan
authors.initials: PT
authors.lastname: Chen
authors.affiliation: Center for Condensed Matter Sciences, National Taiwan University, Taipei 10617, Taiwan; Institute of Physics, Academia Sinica, Taipei 115, Taiwan.
authors.forename: Chuan-Ming
authors.initials: CM
authors.lastname: Tseng
authors.affiliation: Institute of Nuclear Energy Research, Atomic Energy Council, Executive Yuan, Longtan, Taoyuan 32546, Taiwan.
authors.forename: Tung-Yuan
authors.initials: TY
authors.lastname: Yung
authors.affiliation: Center for Condensed Matter Sciences, National Taiwan University, Taipei 10617, Taiwan.
authors.forename: Ming-Wen
authors.initials: MW
authors.lastname: Chu
authors.affiliation: Center for Condensed Matter Sciences, National Taiwan University, Taipei 10617, Taiwan.
authors.forename: Cheng-Hsuan
authors.initials: CH
authors.lastname: Chen
authors.affiliation: Center for Condensed Matter Sciences, National Taiwan University, Taipei 10617, Taiwan. Electronic address: atmyh@ntu.edu.tw.
authors.forename: Michitoshi
authors.initials: M
authors.lastname: Hayashi
keywords: ELNES; FEFF; Jahn–Teller effect; Mn(3)O(4)