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    Please use this identifier to cite or link to this item: http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/32503

    Title: 過渡金屬氧化物磁性材料之第一原理研究
    Other Titles: First-principles study on magnetic properties of transition metal oxides
    Authors: 黃冠彰;Huang, Kuan-chang
    Contributors: 淡江大學物理學系碩士班
    薛宏中;Hsueh, Hung-chung
    Keywords: 第一原理;半金屬;LSDA+U;Fe3O4;Mn3O4;first principle
    Date: 2006
    Issue Date: 2010-01-11 02:14:59 (UTC+8)
    Abstract: 過渡金屬氧化物中,電荷、自旋及晶體結構等屬性,皆與價電子軌域對稱性有關,因為它們的電子電荷與自旋彼此間的交互作用,以及晶體結構上的轉變,產生如:高溫超導、龐磁阻效應及金屬絕緣相變等物理特性。所以,探討過渡金屬氧化物價電子在晶體中的對稱性,是研究強關聯電子系統的重要方法。
    All unique properties of charges, spins and crystal structures of transition metal-oxides can attribute to their symmetrical valence electron orbital. Indeed, many important features, such as high temperature superconductivity, colossal magnetoresistance effect and metal-insulator transition are in closely connection to the complicate charge-spin interaction. Therefore, in this thesis, we will investigate the electronic structure of these strongly correlated systems by means of first-principles calculations.

    In this work, we firstly performed the electronic structure calculation of Fe3O4. Beyond the DFT, LSDA+U approximation was also adopted to elucidate the characteristics of this half-metal material. Furthermore, charge, spin, and orbital ordering in a half-metal were studied carefully with proper coordinate consideration. On the other hand, the electronic structure calculations corresponding to different crystal structures were carried out in our work. Finally, the optimized doping site of
    Al in Al-doped Fe3O4 can be determined from calculated total energies.
    Appears in Collections:[物理學系暨研究所] 學位論文

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