Ab initio calculation of charge- and spin-controlled Sr1-x-yLax+yTi1-xCrxO3

I. Hase, T. Saitoh, Takuro Katsufuji

    Research output: Contribution to journalArticle

    6 Citations (Scopus)

    Abstract

    Perovskite SrTiO3 is a wide-gap band insulator. Because of the stability of its crystal structure, various nonmagnetic and magnetic atoms can be doped into the A-site and the B-site, respectively. A-site substitution, namely La3+ for Sr2+, introduces free electrons in the conduction band, while B-site substitution, namely Cr3+ for Ti4+, introduces not only localized spins but also free holes in the valence band. Therefore, we can independently introduce x localized spins and y free electrons (or holes) in SrTiO3 by co-doping La and Cr, by the composition Sr1-x-yLax+yTi1-xCrxO3. In this paper, we present an ab initio calculation of the electronic structure of Sr1-x-yLax+yTi1-xCrxO3 by the KKR-CPA-LDA method, changing the doping concentrations x and y systematically within 0<x<0.2 and -0.2<y<0.2. We found that the Cr t2g-states are well localized, and due to the large exchange splitting, only the majority spin states are occupied. However, the energy of the occupied Cr t2g-states are considerably shallow compared to the photoemission experiment, suggesting the importance of the electron correlation for these localized states. The total magnetic moment is almost proportional to the Cr concentration as expected; however, it considerably changes with La concentration.

    Original languageEnglish
    JournalJournal of Magnetism and Magnetic Materials
    Volume310
    Issue number2 SUPPL. PART 2
    DOIs
    Publication statusPublished - 2007 Mar

    Fingerprint

    Substitution reactions
    Doping (additives)
    Electron correlations
    free electrons
    Electrons
    Photoemission
    Valence bands
    Magnetic moments
    Conduction bands
    Perovskite
    substitutes
    Electronic structure
    Energy gap
    Crystal structure
    Atoms
    conduction bands
    photoelectric emission
    magnetic moments
    Chemical analysis
    insulators

    Keywords

    • Ab initio calculation
    • CPA
    • Electronic structure
    • SrTio

    ASJC Scopus subject areas

    • Condensed Matter Physics

    Cite this

    Ab initio calculation of charge- and spin-controlled Sr1-x-yLax+yTi1-xCrxO3 . / Hase, I.; Saitoh, T.; Katsufuji, Takuro.

    In: Journal of Magnetism and Magnetic Materials, Vol. 310, No. 2 SUPPL. PART 2, 03.2007.

    Research output: Contribution to journalArticle

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    AB - Perovskite SrTiO3 is a wide-gap band insulator. Because of the stability of its crystal structure, various nonmagnetic and magnetic atoms can be doped into the A-site and the B-site, respectively. A-site substitution, namely La3+ for Sr2+, introduces free electrons in the conduction band, while B-site substitution, namely Cr3+ for Ti4+, introduces not only localized spins but also free holes in the valence band. Therefore, we can independently introduce x localized spins and y free electrons (or holes) in SrTiO3 by co-doping La and Cr, by the composition Sr1-x-yLax+yTi1-xCrxO3. In this paper, we present an ab initio calculation of the electronic structure of Sr1-x-yLax+yTi1-xCrxO3 by the KKR-CPA-LDA method, changing the doping concentrations x and y systematically within 02g-states are well localized, and due to the large exchange splitting, only the majority spin states are occupied. However, the energy of the occupied Cr t2g-states are considerably shallow compared to the photoemission experiment, suggesting the importance of the electron correlation for these localized states. The total magnetic moment is almost proportional to the Cr concentration as expected; however, it considerably changes with La concentration.

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