Electronic Structure and Bonding Analysis in K-Ag Alloys

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抄録

The electronic structures of two K-Ag alloys (K<SUB>2</SUB>Ag and K<SUB>3</SUB>Ag) formed under high pressure have been investigated with First Principles calculations. Although the participation of the K 3d orbitals is crucial in the bonding of these compounds, unlike elemental K, the s→d hybridization is found to be relatively small. The stablity of the K-Ag alloys and the short K-K distances (ca. 3. 2-3. 4Å) are a consquence of the reduction of K s - K s antibonding interactions and the enhancement of the K-Ag bonding interactions via the transfer of the electrons from the valence K 4s-bands to the Ag 5s bands.

収録刊行物

  • 高圧力の科学と技術 = The Review of high pressure science and technology

    高圧力の科学と技術 = The Review of high pressure science and technology 7, 163-165, 1998

    The Japan Society of High Pressure Science and Technology

参考文献:  8件中 1-8件 を表示

  • <no title>

    BRIDGEMAN P.

    Phys. Rev. 72, 533, 1947

    被引用文献1件

  • <no title>

    STERNHEIMER R.

    Phys. Rev. 78, 235, 1950

    被引用文献1件

  • <no title>

    BLAHA P.

    Comput. Phys. Commun. 59, 399, 1990

    被引用文献14件

  • <no title>

    te VELDE G.

    Phys. Rev. B44, 7888, 1991

    被引用文献1件

  • <no title>

    HOFFMAN R.

    Solids and Surfaces, 1988

    被引用文献1件

  • <no title>

    TAKEMURA K.

    Phys. Rev. B 32, 2213, 1985

    DOI 被引用文献4件

  • <no title>

    ATOU T.

    J. Am. Chem. Soc. 118, 12104, 1996

    DOI 被引用文献4件

  • <no title>

    PERDEW J. P.

    Phys. Rev. B 23, 13244-13249, 1992

    DOI 被引用文献105件

各種コード

  • NII論文ID(NAID)
    10002689204
  • NII書誌ID(NCID)
    AN10452913
  • 本文言語コード
    ENG
  • 資料種別
    ART
  • ISSN
    0917639X
  • NDL 記事登録ID
    4493869
  • NDL 雑誌分類
    ZP1(科学技術--化学・化学工業)
  • NDL 請求記号
    Z17-1589
  • データ提供元
    CJP書誌  NDL  J-STAGE 
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