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

Hidenobu Murata*, Tomoyuki Yamamoto, Isao Tanaka

*この研究の対応する著者

研究成果: Article査読

抄録

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.

本文言語English
ページ(範囲)999-1003
ページ数5
ジャーナルMaterials Transactions
50
5
DOI
出版ステータスPublished - 2009 5月

ASJC Scopus subject areas

  • 材料科学(全般)
  • 凝縮系物理学
  • 材料力学
  • 機械工学

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