First principles lattice dynamics calculations of Ag+ doped KX (X = Cl, Br and I)

Hidenobu Murata, Tomoyuki Yamamoto, Isao Tanaka

    Research output: Contribution to journalArticle

    Abstract

    Phonon states of Ag doped potassium halides, KX:Ag+ (X = Cl, Br and I), are computed by a first principles lattice dynamic method using 64-atoms supercells. Results are compared to experimental data in literature. Phonon density of states of host KC1 and KI crystals satisfactorily agree to the experimental inelastic neutron scattering data. Experimental frequencies of the impurity-induced infra-red (IR) and Raman active modes in the low frequency region are reasonably well reproduced because the vibrations are localized within the first nearest neighbour anions of the Ag+-ion. On the other hand, limitations of present calculations to reproduce the high frequency impurity-induced modes are pointed out. They are less localized to the Ag +-ion.

    Original languageEnglish
    Pages (from-to)999-1003
    Number of pages5
    JournalMaterials Transactions
    Volume50
    Issue number5
    DOIs
    Publication statusPublished - 2009 May

    Fingerprint

    Lattice vibrations
    Impurities
    Ions
    impurities
    Inelastic neutron scattering
    halides
    Anions
    Potassium
    potassium
    ions
    inelastic scattering
    neutron scattering
    Negative ions
    anions
    low frequencies
    Infrared radiation
    Atoms
    vibration
    Crystals
    crystals

    Keywords

    • First principles calculations
    • Impurity doping
    • Infrared spectroscopy
    • Phonon density of state
    • Potassium halide
    • Raman spectroscopy

    ASJC Scopus subject areas

    • Materials Science(all)
    • Condensed Matter Physics
    • Mechanical Engineering
    • Mechanics of Materials

    Cite this

    First principles lattice dynamics calculations of Ag+ doped KX (X = Cl, Br and I). / Murata, Hidenobu; Yamamoto, Tomoyuki; Tanaka, Isao.

    In: Materials Transactions, Vol. 50, No. 5, 05.2009, p. 999-1003.

    Research output: Contribution to journalArticle

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